Details of the Drug

General Information of Drug (ID: DM2HC8L)

Drug Name
NSC-637993
Synonyms
NSC637993; AC1L7VTM; AC1Q3ESJ; SCHEMBL20526868; CTK6E8376; CCG-35774; 6H-Imidazo[4,1-de]acridin-6-one, 5-[2-(diethylamino) ethylamino]-8-methoxy-1-methyl-, dihydrochloride; 5-{[2-(diethylamino)ethyl]amino}-8-methoxy-1-methyl-6h-imidazo[4,5,1-de]acridin-6-one hydrochloride(1:1); 6H-Imidazo[4,5,1-de]acridin-6-one, 5-[2-(diethylamino) ethylamino]-8-methoxy-1-methyl-, dihydrochloride
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) 378.5
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H26N4O2
IUPAC Name
10-[2-(diethylamino)ethylamino]-5-methoxy-15-methyl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one
Canonical SMILES
CCN(CC)CCNC1=C2C3=C(C=C1)N=C(N3C4=C(C2=O)C=C(C=C4)OC)C
InChI
InChI=1S/C22H26N4O2/c1-5-25(6-2)12-11-23-17-8-9-18-21-20(17)22(27)16-13-15(28-4)7-10-19(16)26(21)14(3)24-18/h7-10,13,23H,5-6,11-12H2,1-4H3
InChIKey
URGOPTXSJQVCSA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
367850
ChEBI ID
CHEMBL124254
TTD ID
D0Q8JE
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.