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

ID: ALA189057

Chembl Id: CHEMBL189057

PubChem CID: 5276665

Max Phase: Preclinical

Molecular Formula: C12H11BrN2O2

Molecular Weight: 295.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cn(Cc2ccc(Br)cc2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C12H11BrN2O2/c1-8-6-15(12(17)14-11(8)16)7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,14,16,17)

Standard InChI Key:  PCEMNJLLHJFLAF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA189057

   1-[(4-Bromophenyl)methyl]-5-methyl-pyrimidine-2,4-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 295.14

Molecular Weight (Monoisotopic): 294.0004

AlogP: 1.66

#Rotatable Bonds: 2

Polar Surface Area: 54.86

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.46

CX Basic pKa: ┄

CX LogP: 2.26

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.92

Np Likeness Score: -1.08

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. Gasse C, Douguet D, Huteau V, Marchal G, Munier-Lehmann H, Pochet S..  (2008)  Substituted benzyl-pyrimidines targeting thymidine monophosphate kinase of Mycobacterium tuberculosis: synthesis and in vitro anti-mycobacterial activity.,  16  (11): [PMID:18467107] [10.1016/j.bmc.2008.04.045]

3.  (2008)  Aryl, Pyrimidyl Compounds, Pharmaceutical Compositions Comprising them, Their Use as Antimicrobial Agents, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data