2-[[6-[2-(4-Hydroxyphenyl)ethyl]-7-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid

Details

• Internal ID: e40c42a1-8ce1-4a5e-a611-7bf8f03b9346
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
• SMILES (Canonical): CC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CC2=CC=CC=C2)C(=O)O)CCSC)CCC3=CC=C(C=C3)O)C)CCC4=CC=CC=C4
• SMILES (Isomeric): CC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CC2=CC=CC=C2)C(=O)O)CCSC)CCC3=CC=C(C=C3)O)C)CCC4=CC=CC=C4
• InChI: InChI=1S/C47H63N7O9S/c1-30(2)40-44(59)50-37(24-20-31-13-7-5-8-14-31)45(60)54(3)39(25-21-32-18-22-34(55)23-19-32)43(58)49-36(26-28-64-4)41(56)48-27-12-11-17-35(42(57)53-40)51-47(63)52-38(46(61)62)29-33-15-9-6-10-16-33/h5-10,13-16,18-19,22-23,30,35-40,55H,11-12,17,20-21,24-29H2,1-4H3,(H,48,56)(H,49,58)(H,50,59)(H,53,57)(H,61,62)(H2,51,52,63)
• InChI Key: JJPVZVOERCOVBN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₆₃N₇O₉S
• Molecular Weight: 902.10 g/mol
• Exact Mass: 901.44079779 g/mol
• Topological Polar Surface Area (TPSA): 261.00 Ų
• XlogP: 5.50

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.95%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	98.59%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.03%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.16%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.75%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.69%	93.56%
CHEMBL268	P43235	Cathepsin K	92.01%	96.85%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.76%	97.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.25%	85.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.07%	93.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	90.92%	94.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.82%	97.09%
CHEMBL4072	P07858	Cathepsin B	90.25%	93.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.57%	90.71%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.16%	94.62%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.49%	95.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.35%	97.14%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	88.11%	92.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.54%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.70%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	86.52%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.34%	95.50%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	85.13%	98.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.93%	99.17%
CHEMBL3310	Q96DB2	Histone deacetylase 11	84.87%	88.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.46%	99.15%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	81.97%	98.24%
CHEMBL259	P32245	Melanocortin receptor 4	80.87%	95.38%
CHEMBL236	P41143	Delta opioid receptor	80.71%	99.35%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.26%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.11%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76512075
• LOTUS: LTS0221234
• wikiData: Q104169610