HQC

3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID

Created:	2004-01-09
Last modified:	2024-09-27

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1 entries where HQC is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	2
Bond Count	61
Aromatic Bond Count	16

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Chemical Component Summary
Name	3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID
Systematic Name (OpenEye OEToolkits)	(3S)-3-[[(2R)-6-[(8-hydroxyquinolin-2-yl)carbonylamino]-2-thiophen-2-yl-hexanoyl]amino]-4-oxo-butanoic acid
Formula	C₂₄ H₂₅ N₃ O₆ S
Molecular Weight	483.537
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CC(C=O)NC(=O)C(c1sccc1)CCCCNC(=O)c2nc3c(cc2)cccc3O
SMILES	CACTVS	3.341	OC(=O)C[CH](NC(=O)[CH](CCCCNC(=O)c1ccc2cccc(O)c2n1)c3sccc3)C=O
SMILES	OpenEye OEToolkits	1.5.0	c1cc2ccc(nc2c(c1)O)C(=O)NCCCCC(c3cccs3)C(=O)NC(CC(=O)O)C=O
Canonical SMILES	CACTVS	3.341	OC(=O)C[C@H](NC(=O)[C@@H](CCCCNC(=O)c1ccc2cccc(O)c2n1)c3sccc3)C=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc2ccc(nc2c(c1)O)C(=O)NCCCC[C@@H](c3cccs3)C(=O)N[C@@H](CC(=O)O)C=O
InChI	InChI	1.03	InChI=1S/C24H25N3O6S/c28-14-16(13-21(30)31)26-23(32)17(20-8-4-12-34-20)6-1-2-11-25-24(33)18-10-9-15-5-3-7-19(29)22(15)27-18/h3-5,7-10,12,14,16-17,29H,1-2,6,11,13H2,(H,25,33)(H,26,32)(H,30,31)/t16-,17-/m0/s1
InChIKey	InChI	1.03	QXMPYGCWDMKRMF-IRXDYDNUSA-N

Drug Info: DrugBank

DrugBank ID	DB07916
Name	3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID
Groups	experimental
Synonyms	3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Caspase-1	MADKVLKEKRKLFIRSMGEGTINGLLDELLQTRVLNKEEMEKVKRENATV...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682