Details of the Drug

General Information of Drug (ID: DMR6P9S)

Drug Name
NSC-106080
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) 304.3
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H16N2O2
IUPAC Name
2-[N-anilino-C-(2-hydroxyphenyl)carbonimidoyl]phenol
Canonical SMILES
C1=CC=C(C=C1)NN=C(C2=CC=CC=C2O)C3=CC=CC=C3O
InChI
InChI=1S/C19H16N2O2/c22-17-12-6-4-10-15(17)19(16-11-5-7-13-18(16)23)21-20-14-8-2-1-3-9-14/h1-13,20,22-23H
InChIKey
YZUKVOKQRHDWBG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
266986
TTD ID
D0J3RB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Quinone reductase 1 (NQO1) TT8XK6L NQO1_HUMAN Inhibitor [1]
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.