Details of the Drug

General Information of Drug (ID: DM1TYM4)

Drug Name

AG-021541

Synonyms

SCHEMBL5880778

Indication

Disease Entry	ICD 11	Status	REF
Hepatitis C virus infection	1E51.1	Discontinued in Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

559.1

Logarithm of the Partition Coefficient (xlogp)

6.2

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C27H31ClN4O5S
IUPAC Name: 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one
Canonical SMILES: CC1=CC(=NC2=NC(=NN12)SC3=C(CC(OC3=O)(CCC4=CC(=C(C=C4OC)OC)Cl)C5CCCC5)O)C
InChI: InChI=1S/C27H31ClN4O5S/c1-15-11-16(2)32-25(29-15)30-26(31-32)38-23-20(33)14-27(37-24(23)34,18-7-5-6-8-18)10-9-17-12-19(28)22(36-4)13-21(17)35-3/h11-13,18,33H,5-10,14H2,1-4H3
InChIKey: MKOFABQFNUCNTD-UHFFFAOYSA-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	Emerging drugs for hepatitis C. Expert Opin Emerg Drugs. 2008 Mar;13(1):1-19.