Details of the Drug

General Information of Drug (ID: DMXZAIG)

Drug Name

NSC-99528

Synonyms

NSC-99528; CHEMBL1288044; 2-benzo[a]anthracen-12-yl-1-benzothiophene; NSC99528; AC1L6BVI; CTK5J6950; ZINC1656970; BDBM50332179; 2-(tetraphen-12-yl)-1-benzothiophene

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)

360.5

Logarithm of the Partition Coefficient (xlogp)

8.4

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C26H16S
IUPAC Name: 2-benzo[a]anthracen-12-yl-1-benzothiophene
Canonical SMILES: C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C(=C32)C5=CC6=CC=CC=C6S5
InChI: InChI=1S/C26H16S/c1-4-10-21-17(7-1)13-14-20-15-18-8-2-5-11-22(18)26(25(20)21)24-16-19-9-3-6-12-23(19)27-24/h1-16H
InChIKey: SJVMNTJUTHEADO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 264430
TTD ID: D0M0WT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Quinone reductase 1 (NQO1)	TT8XK6L	NQO1_HUMAN	Inhibitor	[1]
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.