(2R,3S)-2-[[(3S,6S,9R,12S,15R)-3-benzyl-12-[(2S)-butan-2-yl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid

Details

• Internal ID: 5a51b5f6-a8d6-4613-bb08-83ac7b5e1313
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2R,3S)-2-[[(3S,6S,9R,12S,15R)-3-benzyl-12-[(2S)-butan-2-yl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
• SMILES (Canonical): CCC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(C(C)CC)C(=O)O)CC2=CC=CC=C2)C)C)CCC3=CC=CC=C3
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@H]([C@@H](C)CC)C(=O)O)CC2=CC=CC=C2)C)C)CCC3=CC=CC=C3
• InChI: InChI=1S/C42H61N7O8/c1-7-26(3)34-39(53)44-32(23-22-29-17-11-9-12-18-29)40(54)49(6)28(5)36(50)45-33(25-30-19-13-10-14-20-30)37(51)43-24-16-15-21-31(38(52)47-34)46-42(57)48-35(41(55)56)27(4)8-2/h9-14,17-20,26-28,31-35H,7-8,15-16,21-25H2,1-6H3,(H,43,51)(H,44,53)(H,45,50)(H,47,52)(H,55,56)(H2,46,48,57)/t26-,27-,28-,31+,32+,33-,34-,35+/m0/s1
• InChI Key: UHGIIADZWWCEKS-ZOTLXPJXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₁N₇O₈
• Molecular Weight: 792.00 g/mol
• Exact Mass: 791.45816193 g/mol
• Topological Polar Surface Area (TPSA): 215.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 2.68
• H-Bond Acceptor: 7
• H-Bond Donor: 7
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5442	54.42%
Caco-2	-	0.8645	86.45%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6110	61.10%
OATP2B1 inhibitior	+	0.5661	56.61%
OATP1B1 inhibitior	+	0.8471	84.71%
OATP1B3 inhibitior	+	0.9299	92.99%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9222	92.22%
P-glycoprotein inhibitior	+	0.7719	77.19%
P-glycoprotein substrate	+	0.8423	84.23%
CYP3A4 substrate	+	0.6896	68.96%
CYP2C9 substrate	+	0.6092	60.92%
CYP2D6 substrate	-	0.8681	86.81%
CYP3A4 inhibition	-	0.5624	56.24%
CYP2C9 inhibition	-	0.6639	66.39%
CYP2C19 inhibition	-	0.8042	80.42%
CYP2D6 inhibition	-	0.9198	91.98%
CYP1A2 inhibition	-	0.9449	94.49%
CYP2C8 inhibition	+	0.5671	56.71%
CYP inhibitory promiscuity	-	0.9354	93.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.6598	65.98%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9209	92.09%
Skin irritation	-	0.7833	78.33%
Skin corrosion	-	0.9427	94.27%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4055	40.55%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.6106	61.06%
skin sensitisation	-	0.8963	89.63%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7412	74.12%
Acute Oral Toxicity (c)	III	0.6634	66.34%
Estrogen receptor binding	+	0.8153	81.53%
Androgen receptor binding	+	0.7062	70.62%
Thyroid receptor binding	+	0.5663	56.63%
Glucocorticoid receptor binding	+	0.6296	62.96%
Aromatase binding	+	0.5764	57.64%
PPAR gamma	+	0.7603	76.03%
Honey bee toxicity	-	0.8287	82.87%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9528	95.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.79%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.67%	95.93%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.50%	97.64%
CHEMBL4072	P07858	Cathepsin B	91.29%	93.67%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.58%	90.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.41%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.66%	90.17%
CHEMBL268	P43235	Cathepsin K	89.59%	96.85%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.23%	93.56%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	88.46%	88.42%
CHEMBL4616	Q92847	Ghrelin receptor	88.44%	92.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.30%	93.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.83%	93.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.78%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.35%	95.56%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	83.88%	90.71%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.82%	92.67%
CHEMBL4208	P20618	Proteasome component C5	83.73%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.61%	97.25%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.54%	95.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.82%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.79%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.23%	94.45%
CHEMBL255	P29275	Adenosine A2b receptor	80.96%	98.59%
CHEMBL3202	P48147	Prolyl endopeptidase	80.77%	90.65%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.63%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.28%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.27%	96.47%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.16%	96.37%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 636821
• LOTUS: LTS0269115
• wikiData: Q105272874