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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.