Details of the Drug

General Information of Drug (ID: DM82XAU)

Drug Name

NSC-77833

Synonyms

NSC-77833; NSC77833; CHEMBL1287981; 1-[2-(1H-indol-3-yl)vinyl]isoquinoline; 1-(2-(1H-Indol-3-yl)vinyl)isoquinoline; 1586-48-7; AC1NZRQZ; AC1Q4YF7; 1-[(E)-2-(1H-indol-3-yl)ethenyl]isoquinoline; MolPort-019-790-899; ZINC8616455; BDBM50332192; AKOS030605780; NCGC00184063-01; NCGC00184063-05; NCGC00184063-02; NCGC00184063-03; NCGC00184063-04; 1-[(E)-2-(1H-indol-3-yl)vinyl]isoquinoline; AT-051/43421284; Isoquinoline, 1-[(E)-2-(1H-indol-3-yl)ethenyl]-

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)

270.3

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C19H14N2
IUPAC Name: 1-[(E)-2-(1H-indol-3-yl)ethenyl]isoquinoline
Canonical SMILES: C1=CC=C2C(=C1)C=CN=C2/C=C/C3=CNC4=CC=CC=C43
InChI: InChI=1S/C19H14N2/c1-2-6-16-14(5-1)11-12-20-19(16)10-9-15-13-21-18-8-4-3-7-17(15)18/h1-13,21H/b10-9+
InChIKey: GXWLLYOLXFYXAT-MDZDMXLPSA-N

Cross-matching ID

PubChem CID: 5940197
CAS Number: 1586-48-7
TTD ID: D06CHV

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.