Details of the Drug

General Information of Drug (ID: DMC4Y0R)

Drug Name

NSC-640583

Synonyms

NSC-640583; NSC640583; CHEMBL1287895; 1-(2-(3,5-Diphenyl-1H-pyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl)-3-(4-methylphenyl)-2-propen-1-one; AC1NYRRZ; AC1Q5G5I; 1-[2-(3,5-diphenyl-1H-pyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(4-methylphenyl)prop-2-en-1-one; BDBM50332212; ZINC16957625; (E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-thiazol-5-yl]-3-(p-tolyl)prop-2-en-1-one

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)

461.6

Logarithm of the Partition Coefficient (xlogp)

7.4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C29H23N3OS
IUPAC Name: (E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(4-methylphenyl)prop-2-en-1-one
Canonical SMILES: CC1=CC=C(C=C1)/C=C/C(=O)C2=C(N=C(S2)N3C(=CC(=N3)C4=CC=CC=C4)C5=CC=CC=C5)C
InChI: InChI=1S/C29H23N3OS/c1-20-13-15-22(16-14-20)17-18-27(33)28-21(2)30-29(34-28)32-26(24-11-7-4-8-12-24)19-25(31-32)23-9-5-3-6-10-23/h3-19H,1-2H3/b18-17+
InChIKey: HDPZGEIGUACCAU-ISLYRVAYSA-N

Cross-matching ID

PubChem CID: 5864101
TTD ID: D06GRP

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.