QV3

4-[[(2~{S})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazol-1-yl]phenyl]-5-methoxy-2-oxidanylidene-pyridin-1-yl]butanoyl]amino]-2-fluoranyl-benzamide

Created:	2022-11-15
Last modified:	2023-09-13

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1 entries where QV3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	1
Bond Count	65
Aromatic Bond Count	17

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Chemical Component Summary
Name	4-[[(2~{S})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazol-1-yl]phenyl]-5-methoxy-2-oxidanylidene-pyridin-1-yl]butanoyl]amino]-2-fluoranyl-benzamide
Synonyms	Asundexian
Systematic Name (OpenEye OEToolkits)	4-[[(2~{S})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazol-1-yl]phenyl]-5-methoxy-2-oxidanylidene-pyridin-1-yl]butanoyl]amino]-2-fluoranyl-benzamide
Formula	C₂₆ H₂₁ Cl F₄ N₆ O₄
Molecular Weight	592.929
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC[CH](N1C=C(OC)C(=CC1=O)c2cc(Cl)ccc2n3cc(nn3)C(F)(F)F)C(=O)Nc4ccc(C(N)=O)c(F)c4
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(C(=O)Nc1ccc(c(c1)F)C(=O)N)N2C=C(C(=CC2=O)c3cc(ccc3n4cc(nn4)C(F)(F)F)Cl)OC
Canonical SMILES	CACTVS	3.385	CC[C@H](N1C=C(OC)C(=CC1=O)c2cc(Cl)ccc2n3cc(nn3)C(F)(F)F)C(=O)Nc4ccc(C(N)=O)c(F)c4
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CC[C@@H](C(=O)Nc1ccc(c(c1)F)C(=O)N)N2C=C(C(=CC2=O)c3cc(ccc3n4cc(nn4)C(F)(F)F)Cl)OC
InChI	InChI	1.06	InChI=1S/C26H21ClF4N6O4/c1-3-19(25(40)33-14-5-6-15(24(32)39)18(28)9-14)36-11-21(41-2)17(10-23(36)38)16-8-13(27)4-7-20(16)37-12-22(34-35-37)26(29,30)31/h4-12,19H,3H2,1-2H3,(H2,32,39)(H,33,40)/t19-/m0/s1
InChIKey	InChI	1.06	XYWIPYBIIRTJMM-IBGZPJMESA-N

Drug Info: DrugBank

DrugBank ID	DB19088
Name	Asundexian
Groups	investigational
Description	Asundexian is under investigation in clinical trial NCT05686070 (A Study to Test Asundexian for Preventing a Stroke Caused by a Clot in Participants After an Acute Ischemic Stroke or After a High-risk Transient Ischemic Attack, a So-called Mini Stroke).
Synonyms	1(2h)-pyridineacetamide, n-(4-(aminocarbonyl)-3-fluorophenyl)-4-(5-chloro-2-(4-(trifluoromethyl)-1h-1,2,3-triazol-1-yl)phenyl)-.alpha.-ethyl-5-methoxy-2-oxo-, (.alpha.s)- Asundexian
Categories	Acids, Carbocyclic Amides Benzene Derivatives Benzoates Hydrocarbons, Halogenated
CAS number	2064121-65-7

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Coagulation factor XI	MIFLYQVVHFILFTSVSGECVTQLLKDTCFEGGDITTVFTPSAKYCQVVC...	unknown	inhibitor

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