BE-32030C

Details

• Internal ID: 2075d920-0a48-4f89-8674-f01b391a5ebe
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides
• IUPAC Name: [4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 6-[[(Z)-hexadec-7-enoyl]-hydroxyamino]-2-[[2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]hexanoate
• InChI: InChI=1S/C43H67N5O10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27-38(51)47(55)28-21-20-25-35(45-42(54)43(3)31-57-39(46-43)33-23-17-18-26-36(33)49)41(53)58-32(2)30-37(50)44-34-24-19-22-29-48(56)40(34)52/h11-12,17-18,23,26,32,34-35,49,55-56H,4-10,13-16,19-22,24-25,27-31H2,1-3H3,(H,44,50)(H,45,54)/b12-11-
• InChI Key: IOEOSOYIFLFLDH-QXMHVHEDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₇N₅O₁₀
• Molecular Weight: 814.00 g/mol
• Exact Mass: 813.48879335 g/mol
• Topological Polar Surface Area (TPSA): 207.00 Ų
• XlogP: 6.90

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	99.96%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	98.72%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.71%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.78%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.72%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	96.84%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	96.70%	82.69%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.13%	93.10%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.85%	90.08%
CHEMBL240	Q12809	HERG	95.53%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.09%	95.56%
CHEMBL3524	P56524	Histone deacetylase 4	93.57%	92.97%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.19%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.53%	96.47%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.76%	99.23%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	91.58%	98.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.89%	95.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	90.76%	91.81%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.27%	89.00%
CHEMBL321	P14780	Matrix metalloproteinase 9	89.48%	92.12%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.17%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.55%	96.00%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	87.39%	96.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.87%	92.88%
CHEMBL5255	O00206	Toll-like receptor 4	86.81%	92.50%
CHEMBL5028	O14672	ADAM10	86.64%	97.50%
CHEMBL2535	P11166	Glucose transporter	85.63%	98.75%
CHEMBL3891	P07384	Calpain 1	85.57%	93.04%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	84.75%	96.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.65%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.61%	92.62%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	84.57%	89.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.53%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.19%	95.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.03%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.07%	90.71%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.05%	97.50%
CHEMBL1937	Q92769	Histone deacetylase 2	81.83%	94.75%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.79%	96.38%
CHEMBL3401	O75469	Pregnane X receptor	81.79%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135514724
• LOTUS: LTS0115895
• wikiData: Q77563746