Details of the Drug

General Information of Drug (ID: DMAOV7M)

Drug Name

TMC649128

Indication

Disease Entry	ICD 11	Status	REF
Hepatitis C virus infection	1E51.1	Phase 1	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

422.4

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C18H26N6O6
IUPAC Name: [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
Canonical SMILES: C[C@H]1[C@@H]([C@](O[C@H]1N2C=CC(=NC2=O)N)(COC(=O)C(C)C)N=[N+]=[N-])OC(=O)C(C)C
InChI: InChI=1S/C18H26N6O6/c1-9(2)15(25)28-8-18(22-23-20)13(29-16(26)10(3)4)11(5)14(30-18)24-7-6-12(19)21-17(24)27/h6-7,9-11,13-14H,8H2,1-5H3,(H2,19,21,27)/t11-,13-,14+,18+/m0/s1
InChIKey: XJBILYMRFVHPJB-XJQUKVTJSA-N

Cross-matching ID

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	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Clinical pipeline report, company report or official report of Medivir (2011).