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

Details

• Internal ID: 863df27c-c214-4425-8182-3ff9f94dceca
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-2-[[(2R)-2-acetamido-2-methylbutanoyl]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): CCC(C)(C(=O)NC(CCC(=O)N)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N2CCCC2C(=O)NC(CC(C)C)CO)NC(=O)C
• SMILES (Isomeric): CC[C@](C)(C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)CO)NC(=O)C
• InChI: InChI=1S/C58H102N12O13/c1-18-58(17,66-36(12)72)53(81)63-38(23-24-43(59)73)46(74)64-44(34(8)9)51(79)65-45(35(10)11)52(80)68-57(15,16)55(83)70-26-20-22-42(70)50(78)62-39(28-32(4)5)47(75)61-40(29-33(6)7)48(76)67-56(13,14)54(82)69-25-19-21-41(69)49(77)60-37(30-71)27-31(2)3/h31-35,37-42,44-45,71H,18-30H2,1-17H3,(H2,59,73)(H,60,77)(H,61,75)(H,62,78)(H,63,81)(H,64,74)(H,65,79)(H,66,72)(H,67,76)(H,68,80)/t37-,38-,39-,40-,41-,42+,44-,45-,58+/m0/s1
• InChI Key: UYRWXELHDAUNNB-FXDMJYQWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₁₀₂N₁₂O₁₃
• Molecular Weight: 1175.50 g/mol
• Exact Mass: 1174.76893135 g/mol
• Topological Polar Surface Area (TPSA): 366.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 0.68
• H-Bond Acceptor: 13
• H-Bond Donor: 11
• Rotatable Bonds: 32

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	-	0.8600	86.00%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.6661	66.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8790	87.90%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9343	93.43%
P-glycoprotein inhibitior	+	0.7430	74.30%
P-glycoprotein substrate	+	0.8668	86.68%
CYP3A4 substrate	+	0.7128	71.28%
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	+	0.4551	45.51%
CYP inhibitory promiscuity	-	0.9754	97.54%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.6000	60.00%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.8966	89.66%
Skin irritation	-	0.7837	78.37%
Skin corrosion	-	0.8734	87.34%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6449	64.49%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.5041	50.41%
skin sensitisation	-	0.8785	87.85%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6766	67.66%
Acute Oral Toxicity (c)	III	0.6627	66.27%
Estrogen receptor binding	+	0.6807	68.07%
Androgen receptor binding	+	0.7485	74.85%
Thyroid receptor binding	+	0.5978	59.78%
Glucocorticoid receptor binding	+	0.7027	70.27%
Aromatase binding	+	0.7352	73.52%
PPAR gamma	+	0.7786	77.86%
Honey bee toxicity	-	0.8228	82.28%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.59%	97.25%
CHEMBL3837	P07711	Cathepsin L	99.59%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.52%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	99.07%	94.45%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.91%	98.94%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.83%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.42%	96.09%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	98.11%	92.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.06%	93.56%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	97.86%	97.43%
CHEMBL4123	P30989	Neurotensin receptor 1	97.24%	96.67%
CHEMBL259	P32245	Melanocortin receptor 4	96.34%	95.38%
CHEMBL237	P41145	Kappa opioid receptor	96.10%	98.10%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	95.81%	99.77%
CHEMBL2514	O95665	Neurotensin receptor 2	94.95%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.80%	100.00%
CHEMBL4801	P29466	Caspase-1	94.79%	96.85%
CHEMBL3468	P55210	Caspase-7	94.19%	95.68%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.15%	97.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.11%	96.47%
CHEMBL3437	Q16853	Amine oxidase, copper containing	94.07%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	93.99%	91.19%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	93.87%	96.03%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	93.58%	97.50%
CHEMBL333	P08253	Matrix metalloproteinase-2	93.45%	96.31%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.37%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.28%	97.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.25%	97.09%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	92.88%	96.67%
CHEMBL4588	P22894	Matrix metalloproteinase 8	92.46%	94.66%
CHEMBL3176	O43603	Galanin receptor 2	92.35%	98.89%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	91.78%	98.24%
CHEMBL206	P03372	Estrogen receptor alpha	91.68%	97.64%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	91.58%	83.14%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.39%	98.05%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.07%	96.21%
CHEMBL321	P14780	Matrix metalloproteinase 9	89.92%	92.12%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.39%	90.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.76%	93.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.40%	94.33%
CHEMBL274	P51681	C-C chemokine receptor type 5	87.88%	98.77%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.56%	95.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.27%	96.90%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.24%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.97%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.68%	82.69%
CHEMBL255	P29275	Adenosine A2b receptor	86.67%	98.59%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.38%	100.00%
CHEMBL3691	Q13822	Autotaxin	86.28%	96.39%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.24%	91.81%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.05%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.03%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.86%	93.10%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	85.85%	87.16%
CHEMBL236	P41143	Delta opioid receptor	85.78%	99.35%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.71%	95.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.65%	89.50%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	85.59%	96.28%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.42%	97.47%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.24%	95.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	84.23%	97.23%
CHEMBL3018	Q9Y5Y6	Matriptase	83.92%	98.33%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	83.85%	99.17%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	83.82%	92.80%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.78%	83.10%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.57%	98.75%
CHEMBL2664	P23526	Adenosylhomocysteinase	83.53%	86.67%
CHEMBL283	P08254	Matrix metalloproteinase 3	83.08%	97.29%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.46%	95.36%
CHEMBL4015	P41597	C-C chemokine receptor type 2	82.28%	98.57%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.02%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.78%	95.89%
CHEMBL3776	Q14790	Caspase-8	81.64%	97.06%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.40%	94.45%
CHEMBL5028	O14672	ADAM10	81.00%	97.50%
CHEMBL1873	P00750	Tissue-type plasminogen activator	80.64%	93.33%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	80.29%	95.27%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	80.08%	94.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162887711
• LOTUS: LTS0134981
• wikiData: Q105281889