Details of the Drug

General Information of Drug (ID: DMUX8JZ)

Drug Name
Nivocasan
Synonyms GS-9450; LB-84451
Indication
Disease Entry ICD 11 Status REF
Fibrosis GA14-GC01 Phase 2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 415.4
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C21H22FN3O5
IUPAC Name
(5R)-N-[(2S,3S)-2-(fluoromethyl)-2-hydroxy-5-oxooxolan-3-yl]-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carboxamide
Canonical SMILES
CC(C)[C@]1(CC(=NO1)C2=NC=CC3=CC=CC=C32)C(=O)N[C@H]4CC(=O)O[C@@]4(CF)O
InChI
InChI=1S/C21H22FN3O5/c1-12(2)20(19(27)24-16-9-17(26)29-21(16,28)11-22)10-15(25-30-20)18-14-6-4-3-5-13(14)7-8-23-18/h3-8,12,16,28H,9-11H2,1-2H3,(H,24,27)/t16-,20+,21+/m0/s1
InChIKey
VYFGDLGHHBUDTQ-ZLGUVYLKSA-N
Cross-matching ID
PubChem CID
11633038
CAS Number
908253-63-4
DrugBank ID
DB12720
TTD ID
D0Z2JF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Caspase-1 (CASP1) TTCQIBE CASP1_HUMAN Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Combined effects of an antioxidant and caspase inhibitor on the reversal of hepatic fibrosis in rats. Apoptosis. 2013 Dec;18(12):1481-91.