3-[4-(5-Methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-ylmethyl)-phenyl]-propionitrile

ID: ALA189268

Chembl Id: CHEMBL189268

PubChem CID: 5276668

Max Phase: Preclinical

Molecular Formula: C15H15N3O2

Molecular Weight: 269.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cn(Cc2ccc(CCC#N)cc2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C15H15N3O2/c1-11-9-18(15(20)17-14(11)19)10-13-6-4-12(5-7-13)3-2-8-16/h4-7,9H,2-3,10H2,1H3,(H,17,19,20)

Standard InChI Key:  RJGDAEZGHFNQQE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA189268

   3-[4-[(5-Methyl-2,4-dioxo-pyrimidin-1-yl)methyl]phenyl]propanenitrile

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: 269.30

Molecular Weight (Monoisotopic): 269.1164

AlogP: 1.35

#Rotatable Bonds: 4

Polar Surface Area: 78.65

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.30

CX Basic pKa: ┄

CX LogP: 1.63

CX LogD: 1.63

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.91

Np Likeness Score: -0.90

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, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data