CID 458034

Details

• Internal ID: 7b6314b4-5d78-4f9f-a2a6-bfd59c5516e3
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: N-[(1R,4R,7R,11S,14R,17R,20R,24S)-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide
• SMILES (Canonical): CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C
• SMILES (Isomeric): C[C@@H]1C(=O)N([C@H]2CSC([C@@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)[C@H](NC(=O)[C@@H](COC(=O)[C@@H](N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C
• InChI: InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27-,28-,35-,36-,37+,38+,39+,40-,51?/m1/s1
• InChI Key: AUJXLBOHYWTPFV-CVLRASHMSA-N
• Popularity: 211 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₆₄N₁₂O₁₂S₂
• Molecular Weight: 1101.30 g/mol
• Exact Mass: 1100.42080787 g/mol
• Topological Polar Surface Area (TPSA): 352.00 Ų
• XlogP: 2.70

Synonyms

• Quinomycin A
• S-426-S (Lepetit)
• Echinomycin A
• 512-64-1
• N-[(11S,24S,1R,4R,7R,14R,17R,20R)-2,5,12,15,18,25-hexaaza-11,24-bis(methylethyl)-2,4,12,15,17,25-hexamethyl-27-methylthio-9,22-dioxa-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxalin-2-ylcarbonylamino)-28-thiabicyclo[12.12.3]nonacos-7-yl]quinoxalin-2-ylcarboxamide
• N-[(1R,4R,7R,11S,14R,17R,20R,24S)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-29-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-7-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-20-yl]quinoxaline-2-carboxamide
• N-[(1R,4R,7R,11S,14R,17R,20R,24S)-2,4,12,15,17,25-Hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.60%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.62%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	96.13%	99.23%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	94.35%	93.10%
CHEMBL2581	P07339	Cathepsin D	92.69%	98.95%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	91.79%	81.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.60%	95.56%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	90.61%	88.42%
CHEMBL4208	P20618	Proteasome component C5	86.99%	90.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.45%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.76%	90.71%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	84.72%	97.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.51%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.33%	89.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.10%	88.56%
CHEMBL5028	O14672	ADAM10	82.38%	97.50%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	82.12%	95.71%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.12%	95.71%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.46%	98.33%
CHEMBL2535	P11166	Glucose transporter	81.10%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 458034
• LOTUS: LTS0106429
• wikiData: Q104918976