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]
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]
Molecular Interaction Atlas (MIA) 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.