9-[Hydroxy-[6-[1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxopentan-3-yl]oxy-5-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-6-oxohexyl]amino]-9-oxonon-7-enoic acid

Details

• Internal ID: 8fe0bc7a-c4e0-438f-a189-b387c2870353
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides
• IUPAC Name: 9-[hydroxy-[6-[1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxopentan-3-yl]oxy-5-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-6-oxohexyl]amino]-9-oxonon-7-enoic acid
• SMILES (Canonical): CCC(C(C)C(=O)NC1CCCCN(C1=O)O)OC(=O)C(CCCCN(C(=O)C=CCCCCCC(=O)O)O)NC(=O)C2C(OC(=N2)C3=CC=CC=C3O)C
• SMILES (Isomeric): CCC(C(C)C(=O)NC1CCCCN(C1=O)O)OC(=O)C(CCCCN(C(=O)C=CCCCCCC(=O)O)O)NC(=O)C2C(OC(=N2)C3=CC=CC=C3O)C
• InChI: InChI=1S/C38H55N5O12/c1-4-30(24(2)34(48)39-27-17-12-15-23-43(53)37(27)50)55-38(51)28(18-13-14-22-42(52)31(45)20-8-6-5-7-9-21-32(46)47)40-35(49)33-25(3)54-36(41-33)26-16-10-11-19-29(26)44/h8,10-11,16,19-20,24-25,27-28,30,33,44,52-53H,4-7,9,12-15,17-18,21-23H2,1-3H3,(H,39,48)(H,40,49)(H,46,47)
• InChI Key: RVSSCFWFTZYLNF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₅N₅O₁₂
• Molecular Weight: 773.90 g/mol
• Exact Mass: 773.38472221 g/mol
• Topological Polar Surface Area (TPSA): 245.00 Ų
• XlogP: 3.50

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	99.87%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	98.08%	93.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.05%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.87%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.37%	93.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	95.46%	98.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.61%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.55%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.49%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.74%	82.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.50%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	91.40%	90.17%
CHEMBL5028	O14672	ADAM10	91.20%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.93%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.51%	91.11%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.01%	97.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.33%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.69%	97.09%
CHEMBL2514	O95665	Neurotensin receptor 2	85.41%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.40%	95.89%
CHEMBL321	P14780	Matrix metalloproteinase 9	85.34%	92.12%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.78%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.60%	96.47%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.53%	97.14%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.94%	91.81%
CHEMBL5255	O00206	Toll-like receptor 4	82.80%	92.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.49%	93.03%
CHEMBL3401	O75469	Pregnane X receptor	82.03%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.00%	99.15%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.45%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162941307
• LOTUS: LTS0111602
• wikiData: Q104196989