Details of the Drug

General Information of Drug (ID: DM1AD8T)

Drug Name
NSC-645833
Synonyms NSC-645833; CHEMBL151840; NSC645833; AC1L95RM; SCHEMBL13526723; BDBM50317133; NCI60_015722
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) 306.4
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C18H18N4O
IUPAC Name
10-[2-(dimethylamino)ethylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one
Canonical SMILES
CN(C)CCNC1=C2C3=C(C=C1)N=CN3C4=CC=CC=C4C2=O
InChI
InChI=1S/C18H18N4O/c1-21(2)10-9-19-13-7-8-14-17-16(13)18(23)12-5-3-4-6-15(12)22(17)11-20-14/h3-8,11,19H,9-10H2,1-2H3
InChIKey
ZRCXWSWJMWWTFD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
438569
TTD ID
D00SNO

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 Imidazoacridin-6-ones as novel inhibitors of the quinone oxidoreductase NQO2. Bioorg Med Chem Lett. 2010 May 1;20(9):2832-6.