Details of the Drug

General Information of Drug (ID: DMTVL9N)

Drug Name

2,4,6-Trihydroxy-3-nitro-N-tridecyl-benzamide

Synonyms

CHEMBL175532; 2,4,6-Trihydroxy-3-nitro-N-tridecyl-benzamide; Benzamide, 2,4,6-trihydroxy-3-nitro-N-tridecyl-; 126395-25-3; ACMC-20mryy; RD34082; AC1LA66U; SCHEMBL12902000; CTK0F6648; DTXSID50333097; BDBM50158817; AKOS030576830; RD-3-4082

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

396.5

Logarithm of the Partition Coefficient (xlogp)

7.7

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C20H32N2O6
IUPAC Name: 2,4,6-trihydroxy-3-nitro-N-tridecylbenzamide
Canonical SMILES: CCCCCCCCCCCCCNC(=O)C1=C(C(=C(C=C1O)O)[N+](=O)[O-])O
InChI: InChI=1S/C20H32N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-20(26)17-15(23)14-16(24)18(19(17)25)22(27)28/h14,23-25H,2-13H2,1H3,(H,21,26)
InChIKey: MSWMANFKQVMQAR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 482191
CAS Number: 126395-25-3
TTD ID: D0H1VY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Hepatitis C virus NS3 helicase (HCV NS3)	TTWXB3E	POLG_HCV1	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Control of hepatitis C: a medicinal chemistry perspective. J Med Chem. 2005 Jan 13;48(1):1-20.