Details of the Drug

General Information of Drug (ID: DM9CM5V)

Drug Name
NSC-356820
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) 342.4
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H18N4O
IUPAC Name
4-[[2-hydroxy-5-[(E)-2-phenylethenyl]phenyl]diazenyl]benzenecarboximidamide
Canonical SMILES
C1=CC=C(C=C1)/C=C/C2=CC(=C(C=C2)O)N=NC3=CC=C(C=C3)C(=N)N
InChI
InChI=1S/C21H18N4O/c22-21(23)17-9-11-18(12-10-17)24-25-19-14-16(8-13-20(19)26)7-6-15-4-2-1-3-5-15/h1-14,26H,(H3,22,23)/b7-6+,25-24?
InChIKey
HKRFQXBNVMEPED-RAKVFIQRSA-N
Cross-matching ID
PubChem CID
135502354
TTD ID
D0OT1Z

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Quinone reductase 2 (NQO2) TTJLP0R NQO2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2). Bioorg Med Chem Lett. 2010 Dec 15;20(24):7331-6.