Details of the Drug

General Information of Drug (ID: DMX0JLI)

Drug Name

A-837093

Synonyms

3,4-dihydro-naphthalen-1-olate

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)

517.6

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C24H27N3O6S2
IUPAC Name: N-[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide
Canonical SMILES: CC(C)CC[C@@]1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)C
InChI: InChI=1S/C24H27N3O6S2/c1-14(2)11-12-24(3)17-8-6-5-7-16(17)21(28)20(22(24)29)23-25-18-10-9-15(26-34(4,30)31)13-19(18)35(32,33)27-23/h5-10,13-14,26,28H,11-12H2,1-4H3,(H,25,27)/t24-/m1/s1
InChIKey: ZTRJLSWOQIDJIS-XMMPIXPASA-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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Emerging drugs for hepatitis C. Expert Opin Emerg Drugs. 2008 Mar;13(1):1-19.