1-(3,4-Difluoro-benzyl)-5-methyl-1H-pyrimidine-2,4-dione

ID: ALA365098

Chembl Id: CHEMBL365098

PubChem CID: 5276662

Max Phase: Preclinical

Molecular Formula: C12H10F2N2O2

Molecular Weight: 252.22

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cn(Cc2ccc(F)c(F)c2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C12H10F2N2O2/c1-7-5-16(12(18)15-11(7)17)6-8-2-3-9(13)10(14)4-8/h2-5H,6H2,1H3,(H,15,17,18)

Standard InChI Key:  HQGNIIRBTATAQE-UHFFFAOYSA-N

Associated Targets(non-human)

tmk Thymidylate kinase (360 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 252.22Molecular Weight (Monoisotopic): 252.0710AlogP: 1.17#Rotatable Bonds: 2
Polar Surface Area: 54.86Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 10.21CX Basic pKa: CX LogP: 1.77CX LogD: 1.77
Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.87Np Likeness Score: -1.79

References

1. Douguet D, Munier-Lehmann H, Labesse G, Pochet S..  (2005)  LEA3D: a computer-aided ligand design for structure-based drug design.,  48  (7): [PMID:15801836] [10.1021/jm0492296]
2.  (2008)  Aryl, Pyrimidyl Compounds, Pharmaceutical Compositions Comprising them, Their Use as Antimicrobial Agents,