Details of the Drug

General Information of Drug (ID: DM1MPJ9)

Drug Name
NSC-645812
Synonyms
NSC-645812; CHEMBL124629; C-1330; NCI60_015701; AC1L95Q1; SCHEMBL9385904; WEZYUEYLARXRME-UHFFFAOYSA-N; ZINC5723873; BDBM50008351; 5-(2-Diethylamino-ethylamino)-8-methoxy-2,10b-diaza-aceanthrylen-6-one(1.75MHCl)
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) 364.4
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H24N4O2
IUPAC Name
10-[2-(diethylamino)ethylamino]-5-methoxy-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=CN3C4=C(C2=O)C=C(C=C4)OC
InChI
InChI=1S/C21H24N4O2/c1-4-24(5-2)11-10-22-16-7-8-17-20-19(16)21(26)15-12-14(27-3)6-9-18(15)25(20)13-23-17/h6-9,12-13,22H,4-5,10-11H2,1-3H3
InChIKey
WEZYUEYLARXRME-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
438550
ChEBI ID
CHEMBL124629
CAS Number
138154-31-1
TTD ID
D03QRT
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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.