Details of the Drug

General Information of Drug (ID: DMQ13Z8)

Drug Name

3-Benzyl-2-ethylthio-6-nitro-quinazolin-4(3H)-one

Synonyms

CHEMBL1092690; 3-Benzyl-2-ethylthio-6-nitro-quinazolin-4(3H)-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): 0

Molecular Weight (mw)

341.4

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C17H15N3O3S
IUPAC Name: 3-benzyl-2-ethylsulfanyl-6-nitroquinazolin-4-one
Canonical SMILES: CCSC1=NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N1CC3=CC=CC=C3
InChI: InChI=1S/C17H15N3O3S/c1-2-24-17-18-15-9-8-13(20(22)23)10-14(15)16(21)19(17)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKey: XLPYZVKSRJZTGS-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Polypeptide deformylase (PDF)	TT9SL3Q	DEFM_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Polypeptide deformylase (PDF)	DTT	PDF	8.87E-16	-0.54	-0.86

Molecular Expression Atlas (MEA)

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References

1	Non-classical antifolates. Part 2: synthesis, biological evaluation, and molecular modeling study of some new 2,6-substituted-quinazolin-4-ones. Bioorg Med Chem. 2010 Apr 15;18(8):2849-63.