Details of the Drug

General Information of Drug (ID: DMAJPOX)

Drug Name
Balapiravir
Synonyms
Balapiravir hydrochloride; HCV NS5B polymerase inhibitor, Roche; RO4588161-001; RNA polymerase inhibitor (HCV infection), Roche; RNA polymerase inhibitor (hepatitis C infection), Roche; R-1479 prodrug (HCV infection), Roche
Indication
Disease Entry ICD 11 Status REF
Hepatitis C virus infection 1E51.1 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 494.5
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C21H30N6O8
IUPAC Name
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
Canonical SMILES
CC(C)C(=O)OC[C@@]1([C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)OC(=O)C(C)C)OC(=O)C(C)C)N=[N+]=[N-]
InChI
InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31)/t14-,15+,16-,21-/m1/s1
InChIKey
VKXWOLCNTHXCLF-DXEZIKHYSA-N
Cross-matching ID
PubChem CID
11691726
CAS Number
690270-29-2
UNII
VOT0LP7I9K
DrugBank ID
DB12283
TTD ID
D01FUL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hepatitis C virus RNA-directed RNA polymerase (HCV NS5B) TTMVBWH POLG_HCV1 Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01096576) A Study of Balapiravir in Patients With Dengue Virus Infection. U.S. National Institutes of Health.
2 R-1626, a specific oral NS5B polymerase inhibitor of hepatitis C virus. IDrugs. 2008 Oct;11(10):738-49.