Details of the Drug

General Information of Drug (ID: DMTO1EJ)

Drug Name

2-Allylthio-3-benzyl-6-nitro-quinazolin-4(3H)-one

Synonyms

CHEMBL1092451; 2-Allylthio-3-benzyl-6-nitro-quinazolin-4(3H)-one

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

353.4

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C18H15N3O3S
IUPAC Name: 3-benzyl-6-nitro-2-prop-2-enylsulfanylquinazolin-4-one
Canonical SMILES: C=CCSC1=NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N1CC3=CC=CC=C3
InChI: InChI=1S/C18H15N3O3S/c1-2-10-25-18-19-16-9-8-14(21(23)24)11-15(16)17(22)20(18)12-13-6-4-3-5-7-13/h2-9,11H,1,10,12H2
InChIKey: BDDASWRESYMCMC-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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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)

Jump to Detail Molecular Expression Atlas of This Drug

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.