Details of the Drug

General Information of Drug (ID: DM9B1ID)

Drug Name
N-(3,5-dichlorophenyl)-2-methyl-3-nitrobenzamide
Synonyms
N-(3,5-dichlorophenyl)-2-methyl-3-nitrobenzamide; 331846-06-1; benzamide compound 3; AC1LGPDD; Asinex compound no. 6; Oprea1_295970; Oprea1_049304; CHEMBL217893; SCHEMBL18120561; CTK1B1898; BDBM14711; DTXSID50355395; MolPort-001-496-487; ZINC304714; STK020274; AKOS003270080; MCULE-1240652686; ST50693254; Benzamide, N-(3,5-dichlorophenyl)-2-methyl-3-nitro-; N-(3,5-dichlorophenyl)(2-methyl-3-nitrophenyl)carboxamide
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): 0 Molecular Weight (mw) 325.1
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H10Cl2N2O3
IUPAC Name
N-(3,5-dichlorophenyl)-2-methyl-3-nitrobenzamide
Canonical SMILES
CC1=C(C=CC=C1[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C14H10Cl2N2O3/c1-8-12(3-2-4-13(8)18(20)21)14(19)17-11-6-9(15)5-10(16)7-11/h2-7H,1H3,(H,17,19)
InChIKey
NKIJNFMSYDSAJK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
799096
ChEBI ID
CHEMBL217893
CAS Number
331846-06-1
TTD ID
D0C1NU
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Plasmodium Dihydroorotate dehydrogenase (Malaria DHOdehase) TT3PQ2Y PYRD_PLAF7 Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Design and synthesis of potent inhibitors of the malaria parasite dihydroorotate dehydrogenase. J Med Chem. 2007 Jan 25;50(2):186-91.