Details of the Drug

General Information of Drug (ID: DMPFC5U)

Drug Name

NSC-640558

Synonyms

NSC-640558; NSC640558; CHEMBL1288281; 1-(2-(3,5-Diphenyl-1H-pyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl)-3-phenyl-2-propen-1-one; AC1NYM1Y; AC1Q5G5M; 1-[2-(3,5-diphenyl-1H-pyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylprop-2-en-1-one; ZINC16957596; BDBM50332209; (E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-thiazol-5-yl]-3-phenyl-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)

447.6

Logarithm of the Partition Coefficient (xlogp)

7.1

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C28H21N3OS
IUPAC Name: (E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylprop-2-en-1-one
Canonical SMILES: CC1=C(SC(=N1)N2C(=CC(=N2)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)/C=C/C5=CC=CC=C5
InChI: InChI=1S/C28H21N3OS/c1-20-27(26(32)18-17-21-11-5-2-6-12-21)33-28(29-20)31-25(23-15-9-4-10-16-23)19-24(30-31)22-13-7-3-8-14-22/h2-19H,1H3/b18-17+
InChIKey: DDJHJUVZEFZWQV-ISLYRVAYSA-N

Cross-matching ID

PubChem CID: 5884626
TTD ID: D0M7RM

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.