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]
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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
CAS Number: 138154-31-1
TTD ID: D03QRT

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.