(2S)-N-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-hydroxy-1-[2-methyl-2-(tetradecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]pentanediamide

Details

• Internal ID: 170c444d-2246-48d8-9ace-ff7f2fed9e47
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-hydroxy-1-[2-methyl-2-(tetradecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanediamide
• InChI: InChI=1S/C43H79N7O9/c1-9-10-11-12-13-14-15-16-17-18-19-20-37(54)49-43(7,8)42(59)50-26-32(52)25-35(50)41(58)48-34(24-29(4)5)40(57)45-30(6)38(55)47-33(21-22-36(44)53)39(56)46-31(27-51)23-28(2)3/h28-35,51-52H,9-27H2,1-8H3,(H2,44,53)(H,45,57)(H,46,56)(H,47,55)(H,48,58)(H,49,54)/t30-,31-,32-,33-,34-,35?/m0/s1
• InChI Key: FFCLYSVFZQXUHI-HNDVOYBXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₇₉N₇O₉
• Molecular Weight: 838.10 g/mol
• Exact Mass: 837.59392712 g/mol
• Topological Polar Surface Area (TPSA): 249.00 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 2.85
• H-Bond Acceptor: 9
• H-Bond Donor: 8
• Rotatable Bonds: 30

Synonyms

• L-Glutamamide, 2-methyl-N-(1-oxopropyl)alanyl-(4S)-4-hydroxyprolyl-L-leucyl-L-alanyl-N1-[(1S)-1-(hydroxymethyl)-3-methylbutyl]-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8441	84.41%
Caco-2	-	0.8547	85.47%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Lysosomes	0.6561	65.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8875	88.75%
OATP1B3 inhibitior	+	0.9251	92.51%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9658	96.58%
P-glycoprotein inhibitior	+	0.7411	74.11%
P-glycoprotein substrate	+	0.8779	87.79%
CYP3A4 substrate	+	0.7121	71.21%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.8372	83.72%
CYP3A4 inhibition	-	0.7978	79.78%
CYP2C9 inhibition	-	0.8877	88.77%
CYP2C19 inhibition	-	0.8629	86.29%
CYP2D6 inhibition	-	0.8740	87.40%
CYP1A2 inhibition	-	0.9441	94.41%
CYP2C8 inhibition	-	0.5590	55.90%
CYP inhibitory promiscuity	-	0.9798	97.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6196	61.96%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.9012	90.12%
Skin irritation	-	0.7739	77.39%
Skin corrosion	-	0.8843	88.43%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5181	51.81%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5783	57.83%
skin sensitisation	-	0.8772	87.72%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6899	68.99%
Acute Oral Toxicity (c)	III	0.6652	66.52%
Estrogen receptor binding	+	0.8234	82.34%
Androgen receptor binding	+	0.6926	69.26%
Thyroid receptor binding	+	0.5338	53.38%
Glucocorticoid receptor binding	+	0.6185	61.85%
Aromatase binding	+	0.6710	67.10%
PPAR gamma	+	0.7228	72.28%
Honey bee toxicity	-	0.8240	82.40%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6321	63.21%
Fish aquatic toxicity	-	0.4812	48.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.63%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.57%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	99.57%	89.63%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.11%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.79%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	98.65%	98.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	98.60%	82.69%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	98.35%	91.81%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.25%	93.56%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	97.84%	92.86%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	97.79%	97.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.46%	99.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.05%	98.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.82%	97.09%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	96.75%	98.94%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.63%	97.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.52%	100.00%
CHEMBL236	P41143	Delta opioid receptor	96.14%	99.35%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.12%	96.47%
CHEMBL221	P23219	Cyclooxygenase-1	96.03%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	95.38%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	94.89%	91.19%
CHEMBL2514	O95665	Neurotensin receptor 2	94.75%	100.00%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	94.43%	92.38%
CHEMBL220	P22303	Acetylcholinesterase	94.34%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.16%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.58%	100.00%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	93.38%	87.16%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	93.28%	95.71%
CHEMBL259	P32245	Melanocortin receptor 4	92.55%	95.38%
CHEMBL3176	O43603	Galanin receptor 2	92.13%	98.89%
CHEMBL2996	Q05655	Protein kinase C delta	92.10%	97.79%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.93%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	91.42%	98.10%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	91.27%	92.29%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	91.05%	96.90%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.70%	90.71%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.49%	94.66%
CHEMBL3018	Q9Y5Y6	Matriptase	90.41%	98.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.09%	93.10%
CHEMBL4123	P30989	Neurotensin receptor 1	89.65%	96.67%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.21%	92.08%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.12%	97.64%
CHEMBL2094135	Q96BI3	Gamma-secretase	89.06%	98.05%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	89.02%	97.47%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	88.88%	94.05%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.83%	93.00%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	88.68%	88.42%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	88.57%	96.67%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	88.47%	97.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	87.57%	94.00%
CHEMBL4801	P29466	Caspase-1	87.04%	96.85%
CHEMBL5255	O00206	Toll-like receptor 4	87.04%	92.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.38%	92.88%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.21%	97.21%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	85.98%	99.77%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.59%	95.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.33%	90.08%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	84.79%	99.00%
CHEMBL206	P03372	Estrogen receptor alpha	84.36%	97.64%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.89%	96.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.58%	97.50%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.49%	89.62%
CHEMBL3776	Q14790	Caspase-8	83.23%	97.06%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	83.07%	96.03%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.50%	96.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.42%	94.33%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	81.77%	94.55%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	81.63%	98.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.61%	95.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.17%	92.32%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	81.12%	97.43%
CHEMBL283	P08254	Matrix metalloproteinase 3	80.85%	97.29%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.74%	95.89%

Plants that contains it

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Cross-Links

• PubChem: 511575
• LOTUS: LTS0061249
• wikiData: Q105104997