[(2R,3S)-1-[[(3R)-1-hydroxy-2-oxoazepan-3-yl]amino]-2-methyl-1-oxotetradecan-3-yl] (2R)-6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-1,3-oxazole-4-carbonyl]amino]hexanoate

Details

• Internal ID: 7ac14745-de09-4c61-ba0b-1ab4809e4785
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: [(2R,3S)-1-[[(3R)-1-hydroxy-2-oxoazepan-3-yl]amino]-2-methyl-1-oxotetradecan-3-yl] (2R)-6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-1,3-oxazole-4-carbonyl]amino]hexanoate
• InChI: InChI=1S/C39H59N5O10/c1-4-5-6-7-8-9-10-11-12-23-34(27(2)35(47)40-30-20-15-18-25-44(52)38(30)49)54-39(50)31(21-16-17-24-43(51)28(3)45)41-36(48)32-26-53-37(42-32)29-19-13-14-22-33(29)46/h13-14,19,22,26-27,30-31,34,46,51-52H,4-12,15-18,20-21,23-25H2,1-3H3,(H,40,47)(H,41,48)/t27-,30-,31-,34+/m1/s1
• InChI Key: QFWVGKDFYOXTQO-OKVRIBCFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₉N₅O₁₀
• Molecular Weight: 757.90 g/mol
• Exact Mass: 757.42619310 g/mol
• Topological Polar Surface Area (TPSA): 212.00 Ų
• XlogP: 6.70

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	490 nM	Ki	via Super-PRED
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	630 nM	Ki	via Super-PRED
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	130 nM; 230 nM	Ki; Ki	via Super-PRED; via Super-PRED
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	140 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.84%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.04%	93.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.59%	93.10%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.30%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.22%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.73%	99.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.66%	90.08%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	95.38%	98.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	95.22%	91.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.21%	99.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.10%	82.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.99%	90.71%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.68%	97.64%
CHEMBL221	P23219	Cyclooxygenase-1	88.66%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.64%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.01%	95.56%
CHEMBL3524	P56524	Histone deacetylase 4	87.70%	92.97%
CHEMBL240	Q12809	HERG	87.46%	89.76%
CHEMBL5028	O14672	ADAM10	86.60%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.24%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.78%	93.03%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.76%	95.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	83.63%	87.67%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.60%	83.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.54%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.11%	92.62%
CHEMBL321	P14780	Matrix metalloproteinase 9	81.63%	92.12%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.62%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.49%	97.50%
CHEMBL3891	P07384	Calpain 1	81.15%	93.04%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.39%	96.25%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.32%	96.90%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.21%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162847132
• LOTUS: LTS0185216
• wikiData: Q105219827