Ac-Aib-Gln-Val-Val-Aib-D-Pro-Leu-Leu-Aib-Pro-Leu-ol

Details

• Internal ID: c453abc5-66e6-47c9-804d-4256e60a69de
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide
• SMILES (Canonical): CC(C)CC(CO)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): CC(C)C[C@@H](CO)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)C(C)(C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C57H100N12O13/c1-30(2)26-36(29-70)59-48(76)40-20-18-24-68(40)53(81)56(14,15)66-47(75)39(28-32(5)6)60-46(74)38(27-31(3)4)61-49(77)41-21-19-25-69(41)54(82)57(16,17)67-51(79)44(34(9)10)64-50(78)43(33(7)8)63-45(73)37(22-23-42(58)72)62-52(80)55(12,13)65-35(11)71/h30-34,36-41,43-44,70H,18-29H2,1-17H3,(H2,58,72)(H,59,76)(H,60,74)(H,61,77)(H,62,80)(H,63,73)(H,64,78)(H,65,71)(H,66,75)(H,67,79)/t36-,37-,38-,39-,40-,41+,43-,44-/m0/s1
• InChI Key: CUFBHSCIAQRRRO-JPESXNOASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₁₀₀N₁₂O₁₃
• Molecular Weight: 1161.50 g/mol
• Exact Mass: 1160.75328129 g/mol
• Topological Polar Surface Area (TPSA): 366.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 0.29
• H-Bond Acceptor: 13
• H-Bond Donor: 11
• Rotatable Bonds: 31

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6144	61.44%
Caco-2	-	0.8597	85.97%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.6374	63.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8855	88.55%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9327	93.27%
P-glycoprotein inhibitior	+	0.7434	74.34%
P-glycoprotein substrate	+	0.8761	87.61%
CYP3A4 substrate	+	0.7095	70.95%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.6116	61.16%
CYP2C9 inhibition	-	0.9034	90.34%
CYP2C19 inhibition	-	0.7625	76.25%
CYP2D6 inhibition	-	0.8963	89.63%
CYP1A2 inhibition	-	0.9125	91.25%
CYP2C8 inhibition	-	0.6081	60.81%
CYP inhibitory promiscuity	-	0.9797	97.97%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.5978	59.78%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.8967	89.67%
Skin irritation	-	0.7802	78.02%
Skin corrosion	-	0.8767	87.67%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6499	64.99%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.5218	52.18%
skin sensitisation	-	0.8785	87.85%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5063	50.63%
Acute Oral Toxicity (c)	III	0.6610	66.10%
Estrogen receptor binding	+	0.6774	67.74%
Androgen receptor binding	+	0.7416	74.16%
Thyroid receptor binding	+	0.6081	60.81%
Glucocorticoid receptor binding	+	0.7073	70.73%
Aromatase binding	+	0.7287	72.87%
PPAR gamma	+	0.7851	78.51%
Honey bee toxicity	-	0.8338	83.38%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.7505	75.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.66%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.33%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.05%	97.25%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.80%	98.33%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.77%	98.94%
CHEMBL220	P22303	Acetylcholinesterase	98.45%	94.45%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	98.38%	92.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.00%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.42%	93.56%
CHEMBL4123	P30989	Neurotensin receptor 1	97.30%	96.67%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	96.86%	97.43%
CHEMBL259	P32245	Melanocortin receptor 4	96.39%	95.38%
CHEMBL237	P41145	Kappa opioid receptor	95.90%	98.10%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	95.76%	96.03%
CHEMBL3468	P55210	Caspase-7	95.24%	95.68%
CHEMBL3437	Q16853	Amine oxidase, copper containing	95.13%	94.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	94.72%	96.67%
CHEMBL2514	O95665	Neurotensin receptor 2	94.60%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.21%	100.00%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	93.97%	99.77%
CHEMBL4801	P29466	Caspase-1	93.94%	96.85%
CHEMBL340	P08684	Cytochrome P450 3A4	93.86%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.79%	96.47%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	93.27%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.06%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.01%	97.14%
CHEMBL333	P08253	Matrix metalloproteinase-2	92.83%	96.31%
CHEMBL4588	P22894	Matrix metalloproteinase 8	92.64%	94.66%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.49%	97.64%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.19%	100.00%
CHEMBL3176	O43603	Galanin receptor 2	92.00%	98.89%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.68%	98.05%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	90.85%	98.24%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	90.65%	83.14%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	90.62%	96.28%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.85%	90.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.28%	93.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.65%	96.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.55%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.91%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.91%	82.69%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	87.73%	87.16%
CHEMBL274	P51681	C-C chemokine receptor type 5	87.01%	98.77%
CHEMBL321	P14780	Matrix metalloproteinase 9	86.99%	92.12%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.75%	97.47%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	86.61%	92.80%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.53%	90.71%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.36%	95.71%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	86.31%	92.50%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	86.29%	83.10%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.04%	96.90%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.81%	97.23%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.62%	98.75%
CHEMBL3018	Q9Y5Y6	Matriptase	85.44%	98.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.36%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.04%	93.10%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	84.46%	88.42%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.38%	95.50%
CHEMBL206	P03372	Estrogen receptor alpha	84.26%	97.64%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.77%	89.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.73%	100.00%
CHEMBL5028	O14672	ADAM10	83.46%	97.50%
CHEMBL236	P41143	Delta opioid receptor	83.23%	99.35%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.10%	97.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.91%	95.17%
CHEMBL1873	P00750	Tissue-type plasminogen activator	82.88%	93.33%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.61%	99.17%
CHEMBL2664	P23526	Adenosylhomocysteinase	82.54%	86.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.47%	95.89%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.81%	95.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.40%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.32%	96.00%
CHEMBL4015	P41597	C-C chemokine receptor type 2	81.29%	98.57%
CHEMBL3691	Q13822	Autotaxin	81.23%	96.39%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.95%	95.36%
CHEMBL3776	Q14790	Caspase-8	80.84%	97.06%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.80%	96.95%
CHEMBL1801	P00747	Plasminogen	80.64%	92.44%
CHEMBL249	P25103	Neurokinin 1 receptor	80.52%	99.17%
CHEMBL283	P08254	Matrix metalloproteinase 3	80.47%	97.29%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.43%	91.81%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.02%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163020167
• LOTUS: LTS0099400
• wikiData: Q104970213