Details of the Drug

General Information of Drug (ID: DMZKY56)

Drug Name
VX-166
Synonyms
800408-39-3; (S)-3-((S)-2-(3-((methoxycarbonyl)amino)-2-oxopyridin-1(2H)-yl)butanamido)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid; SCHEMBL473147; CHEMBL1935078; ZINC82158134; (3S)-3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxopyridin-1-yl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
Indication
Disease Entry ICD 11 Status REF
Hepatic fibrosis DB93.0 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 531.4
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C22H21F4N3O8
IUPAC Name
(3S)-3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxopyridin-1-yl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
Canonical SMILES
CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC1=C(C(=CC(=C1F)F)F)F)N2C=CC=C(C2=O)NC(=O)OC
InChI
InChI=1S/C22H21F4N3O8/c1-3-14(29-6-4-5-12(21(29)34)28-22(35)36-2)20(33)27-13(8-16(31)32)15(30)9-37-19-17(25)10(23)7-11(24)18(19)26/h4-7,13-14H,3,8-9H2,1-2H3,(H,27,33)(H,28,35)(H,31,32)/t13-,14-/m0/s1
InChIKey
WQNDPVUOABHOHK-KBPBESRZSA-N
Cross-matching ID
PubChem CID
42602413
TTD ID
DM16YT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Caspase (CASP) TTZY5KP NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Drugs and Targets in Fibrosis. Front Pharmacol. 2017 Nov 23;8:855.
2 VX-166: a novel potent small molecule caspase inhibitor as a potential therapy for sepsis. Crit Care. 2009;13(5):R146.