Details of the Drug

General Information of Drug (ID: DM35V46)

Drug Name

NSC-677939

Synonyms

NSC-677939; NSC677939; CHEMBL1287982; AC1L8RA1; Diindolo[2,2-h]quinolizine; CTK8D1116; ZINC1647054; BDBM50332189; {Diindolo[2,3-a:3,2-h]quinolizine}; NCI60_027847; 14H-Diindolo[2,3-a:3,2-h]quinolizine; 14h-diindolo[2,3-a:3',2'-h]quinolizine

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): 1

Molecular Weight (mw)

307.3

Logarithm of the Partition Coefficient (xlogp)

5.3

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C21H13N3
IUPAC Name: 3,13,23-triazahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1,3,5,7,9,11,14,16(24),17,19,21-undecaene
Canonical SMILES: C1=CC=C2C(=C1)C3=C(N2)C4=C5C(=C6C=CC=CC6=N5)C=CN4C=C3
InChI: InChI=1S/C21H13N3/c1-3-7-17-13(5-1)15-9-11-24-12-10-16-14-6-2-4-8-18(14)23-20(16)21(24)19(15)22-17/h1-12,22H
InChIKey: MNJDUMFRXPRNJB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 386223
TTD ID: D02DOX

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	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.