Ac-Aib-Pro-Aib-Ala-Aib-Aib-Gln-Aib-Leu-Aib-Gly-Aib-Aib-Pro-Val-Aib-Iva-Gln-Gln-Leu-ol

Details

• Internal ID: 75320acb-0f2d-41cf-8c76-ff698566db9a
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide
• SMILES (Canonical): CCC(C)(C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)CO)NC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C2CCCN2C(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): CC[C@@](C)(C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)CO)NC(=O)C(C)(C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@H](CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]2CCCN2C(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C90H155N23O24/c1-29-90(28,78(135)99-53(35-38-59(92)117)65(122)97-52(34-37-58(91)116)64(121)96-51(45-114)42-46(2)3)111-77(134)87(22,23)108-70(127)62(48(6)7)101-68(125)56-32-30-40-112(56)80(137)89(26,27)110-75(132)85(18,19)103-61(119)44-94-71(128)81(10,11)106-67(124)55(43-47(4)5)100-73(130)83(14,15)105-66(123)54(36-39-60(93)118)98-74(131)84(16,17)109-76(133)86(20,21)104-63(120)49(8)95-72(129)82(12,13)107-69(126)57-33-31-41-113(57)79(136)88(24,25)102-50(9)115/h46-49,51-57,62,114H,29-45H2,1-28H3,(H2,91,116)(H2,92,117)(H2,93,118)(H,94,128)(H,95,129)(H,96,121)(H,97,122)(H,98,131)(H,99,135)(H,100,130)(H,101,125)(H,102,115)(H,103,119)(H,104,120)(H,105,123)(H,106,124)(H,107,126)(H,108,127)(H,109,133)(H,110,132)(H,111,134)/t49-,51-,52-,53-,54-,55-,56-,57-,62-,90-/m0/s1
• InChI Key: YTJLXEDZXRLDME-AIKBURLSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₀H₁₅₅N₂₃O₂₄
• Molecular Weight: 1943.30 g/mol
• Exact Mass: 1942.16153290 g/mol
• Topological Polar Surface Area (TPSA): 714.00 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): -4.61
• H-Bond Acceptor: 24
• H-Bond Donor: 22
• Rotatable Bonds: 53

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7688	76.88%
Caco-2	-	0.8579	85.79%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.6661	66.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8449	84.49%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9587	95.87%
P-glycoprotein inhibitior	+	0.7420	74.20%
P-glycoprotein substrate	+	0.8657	86.57%
CYP3A4 substrate	+	0.7384	73.84%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.5261	52.61%
CYP2C9 inhibition	-	0.8902	89.02%
CYP2C19 inhibition	-	0.7642	76.42%
CYP2D6 inhibition	-	0.8894	88.94%
CYP1A2 inhibition	-	0.8981	89.81%
CYP2C8 inhibition	+	0.6869	68.69%
CYP inhibitory promiscuity	-	0.9754	97.54%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.6000	60.00%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7837	78.37%
Skin corrosion	-	0.8734	87.34%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6989	69.89%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5657	56.57%
skin sensitisation	-	0.8785	87.85%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6393	63.93%
Acute Oral Toxicity (c)	III	0.6627	66.27%
Estrogen receptor binding	-	0.5683	56.83%
Androgen receptor binding	+	0.7650	76.50%
Thyroid receptor binding	+	0.7668	76.68%
Glucocorticoid receptor binding	+	0.8305	83.05%
Aromatase binding	+	0.8095	80.95%
PPAR gamma	+	0.7977	79.77%
Honey bee toxicity	-	0.7362	73.62%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5224	52.24%
Fish aquatic toxicity	-	0.6701	67.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.77%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.53%	96.61%
CHEMBL220	P22303	Acetylcholinesterase	99.48%	94.45%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.80%	98.33%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.72%	98.94%
CHEMBL1914	P06276	Butyrylcholinesterase	98.35%	95.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.02%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.91%	96.09%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	97.54%	92.38%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	97.45%	99.77%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	97.25%	87.16%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.05%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.36%	96.47%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	96.30%	98.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.89%	97.09%
CHEMBL321	P14780	Matrix metalloproteinase 9	95.82%	92.12%
CHEMBL2094135	Q96BI3	Gamma-secretase	95.77%	98.05%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.62%	94.66%
CHEMBL333	P08253	Matrix metalloproteinase-2	95.49%	96.31%
CHEMBL236	P41143	Delta opioid receptor	95.46%	99.35%
CHEMBL340	P08684	Cytochrome P450 3A4	95.38%	91.19%
CHEMBL2514	O95665	Neurotensin receptor 2	95.28%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	94.76%	95.71%
CHEMBL237	P41145	Kappa opioid receptor	94.75%	98.10%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	94.69%	96.67%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	94.13%	83.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.01%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.70%	97.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.63%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	93.61%	95.38%
CHEMBL3176	O43603	Galanin receptor 2	93.29%	98.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	93.26%	94.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.12%	97.29%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.09%	95.17%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	92.28%	96.03%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.11%	97.64%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	91.91%	97.43%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	91.82%	96.28%
CHEMBL4123	P30989	Neurotensin receptor 1	91.72%	96.67%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	91.41%	97.50%
CHEMBL206	P03372	Estrogen receptor alpha	90.84%	97.64%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	90.82%	97.47%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.32%	90.08%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	90.23%	83.10%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	89.87%	88.81%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.78%	82.69%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	89.75%	97.50%
CHEMBL283	P08254	Matrix metalloproteinase 3	88.94%	97.29%
CHEMBL2664	P23526	Adenosylhomocysteinase	88.90%	86.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.89%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.75%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.30%	93.00%
CHEMBL3018	Q9Y5Y6	Matriptase	87.96%	98.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.93%	99.17%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	87.89%	95.36%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.88%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.66%	96.90%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	87.34%	88.42%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.09%	92.86%
CHEMBL1075317	P61964	WD repeat-containing protein 5	87.07%	96.33%
CHEMBL1873	P00750	Tissue-type plasminogen activator	87.05%	93.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.94%	93.10%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.91%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.74%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.91%	96.00%
CHEMBL3105	P09874	Poly [ADP-ribose] polymerase-1	85.88%	93.90%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	85.46%	95.27%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	85.41%	98.46%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.29%	96.38%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.81%	95.00%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	84.34%	94.05%
CHEMBL4801	P29466	Caspase-1	84.00%	96.85%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.91%	96.25%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.43%	97.23%
CHEMBL249	P25103	Neurokinin 1 receptor	83.34%	99.17%
CHEMBL274	P51681	C-C chemokine receptor type 5	83.17%	98.77%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.14%	90.71%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	82.70%	99.00%
CHEMBL2474	P53582	Methionine aminopeptidase 1	82.68%	97.09%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	82.60%	92.80%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.25%	95.50%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	82.20%	96.67%
CHEMBL3691	Q13822	Autotaxin	82.19%	96.39%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.87%	89.33%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	81.75%	81.29%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.65%	89.50%
CHEMBL3234	P08631	Tyrosine-protein kinase HCK	81.53%	88.89%
CHEMBL230	P35354	Cyclooxygenase-2	81.50%	89.63%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	81.06%	96.11%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	81.02%	92.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.86%	92.88%
CHEMBL221	P23219	Cyclooxygenase-1	80.49%	90.17%
CHEMBL4015	P41597	C-C chemokine receptor type 2	80.48%	98.57%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.46%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.27%	95.89%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.09%	82.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101639441
• LOTUS: LTS0246788
• wikiData: Q105361559