Ac-Aib-DL-Asn-DL-xiIle-Aib-DL-Pro-DL-Ser-DL-xiIle-Aib-DL-Pro-DL-Leu-DL-Leu-Aib-DL-Pro-DL-Leu-ol

Details

• Internal ID: 57c51e89-7871-4303-b8fb-2ac86173db84
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: 2-[(2-acetamido-2-methylpropanoyl)amino]-N-[1-[[1-[2-[[3-hydroxy-1-[[1-[[1-[2-[[1-[[1-[[1-[2-[(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-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]butanediamide
• InChI: InChI=1S/C70H121N15O17/c1-20-40(9)52(77-55(91)46(34-51(71)89)76-63(99)67(12,13)79-42(11)88)61(97)81-70(18,19)66(102)85-30-24-27-50(85)60(96)75-47(36-87)56(92)78-53(41(10)21-2)62(98)82-69(16,17)65(101)84-29-23-26-49(84)59(95)74-44(32-38(5)6)54(90)73-45(33-39(7)8)57(93)80-68(14,15)64(100)83-28-22-25-48(83)58(94)72-43(35-86)31-37(3)4/h37-41,43-50,52-53,86-87H,20-36H2,1-19H3,(H2,71,89)(H,72,94)(H,73,90)(H,74,95)(H,75,96)(H,76,99)(H,77,91)(H,78,92)(H,79,88)(H,80,93)(H,81,97)(H,82,98)
• InChI Key: YZVYIHVCDFXXEZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₀H₁₂₁N₁₅O₁₇
• Molecular Weight: 1444.80 g/mol
• Exact Mass: 1443.90648745 g/mol
• Topological Polar Surface Area (TPSA): 465.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): -0.96
• H-Bond Acceptor: 17
• H-Bond Donor: 14
• Rotatable Bonds: 38

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6510	65.10%
Caco-2	-	0.8599	85.99%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.6523	65.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8658	86.58%
OATP1B3 inhibitior	+	0.9307	93.07%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9432	94.32%
P-glycoprotein inhibitior	+	0.7422	74.22%
P-glycoprotein substrate	+	0.8591	85.91%
CYP3A4 substrate	+	0.7083	70.83%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.7263	72.63%
CYP2C9 inhibition	-	0.8819	88.19%
CYP2C19 inhibition	-	0.8218	82.18%
CYP2D6 inhibition	-	0.8916	89.16%
CYP1A2 inhibition	-	0.8820	88.20%
CYP2C8 inhibition	+	0.5084	50.84%
CYP inhibitory promiscuity	-	0.9742	97.42%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.6024	60.24%
Eye corrosion	-	0.9812	98.12%
Eye irritation	-	0.8957	89.57%
Skin irritation	-	0.7704	77.04%
Skin corrosion	-	0.8974	89.74%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6854	68.54%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.6532	65.32%
skin sensitisation	-	0.8562	85.62%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5411	54.11%
Acute Oral Toxicity (c)	III	0.6460	64.60%
Estrogen receptor binding	+	0.5722	57.22%
Androgen receptor binding	+	0.7546	75.46%
Thyroid receptor binding	+	0.6716	67.16%
Glucocorticoid receptor binding	+	0.7686	76.86%
Aromatase binding	+	0.7777	77.77%
PPAR gamma	+	0.7714	77.14%
Honey bee toxicity	-	0.8273	82.73%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.6884	68.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.86%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.59%	98.95%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	98.82%	97.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.72%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.57%	96.09%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.40%	98.94%
CHEMBL4123	P30989	Neurotensin receptor 1	98.06%	96.67%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.00%	98.33%
CHEMBL4801	P29466	Caspase-1	97.72%	96.85%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.26%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	96.53%	96.95%
CHEMBL4588	P22894	Matrix metalloproteinase 8	96.28%	94.66%
CHEMBL2514	O95665	Neurotensin receptor 2	96.23%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	96.13%	98.10%
CHEMBL333	P08253	Matrix metalloproteinase-2	95.92%	96.31%
CHEMBL3437	Q16853	Amine oxidase, copper containing	95.81%	94.00%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	95.81%	92.38%
CHEMBL340	P08684	Cytochrome P450 3A4	95.67%	91.19%
CHEMBL3468	P55210	Caspase-7	95.19%	95.68%
CHEMBL259	P32245	Melanocortin receptor 4	95.15%	95.38%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	94.88%	99.77%
CHEMBL3176	O43603	Galanin receptor 2	94.38%	98.89%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	94.32%	97.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.03%	97.21%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	93.99%	96.03%
CHEMBL321	P14780	Matrix metalloproteinase 9	93.71%	92.12%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.45%	97.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.38%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.37%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.08%	97.64%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	92.08%	98.24%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	91.92%	96.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.71%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.58%	96.47%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	89.68%	94.36%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	89.41%	97.47%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.45%	83.10%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.20%	94.33%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	87.80%	88.42%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	87.72%	95.52%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	86.71%	83.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.61%	95.89%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.40%	98.05%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	86.16%	99.17%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.61%	90.93%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.61%	98.75%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.21%	96.21%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	84.17%	97.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.88%	96.90%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.70%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.70%	93.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.67%	89.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.43%	100.00%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	82.99%	92.26%
CHEMBL5028	O14672	ADAM10	82.76%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.64%	99.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.55%	95.50%
CHEMBL1873	P00750	Tissue-type plasminogen activator	82.46%	93.33%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	82.22%	95.27%
CHEMBL255	P29275	Adenosine A2b receptor	82.20%	98.59%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.15%	91.81%
CHEMBL2664	P23526	Adenosylhomocysteinase	82.08%	86.67%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	82.01%	96.28%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.99%	93.04%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.28%	95.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.27%	89.62%
CHEMBL4015	P41597	C-C chemokine receptor type 2	81.17%	98.57%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.05%	97.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.91%	95.17%
CHEMBL3691	Q13822	Autotaxin	80.88%	96.39%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.74%	95.89%
CHEMBL236	P41143	Delta opioid receptor	80.71%	99.35%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	80.48%	92.80%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.43%	95.00%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	80.27%	92.50%
CHEMBL2334	P42574	Caspase-3	80.19%	98.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163097987
• LOTUS: LTS0267563
• wikiData: Q104202229