1-(2-chlorobenzyl)-4-(benzyloxy)pyridin-2(1H)-one

ID: ALA260087

Chembl Id: CHEMBL260087

PubChem CID: 16046253

Max Phase: Preclinical

Molecular Formula: C19H16ClNO2

Molecular Weight: 325.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc(OCc2ccccc2)ccn1Cc1ccccc1Cl

Standard InChI:  InChI=1S/C19H16ClNO2/c20-18-9-5-4-8-16(18)13-21-11-10-17(12-19(21)22)23-14-15-6-2-1-3-7-15/h1-12H,13-14H2

Standard InChI Key:  NOCOHMWGLHWBFS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA260087

   4-Benzyloxy-1-(2-chlorobenzyl)-2-pyridinone

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: 325.80

Molecular Weight (Monoisotopic): 325.0870

AlogP: 4.13

#Rotatable Bonds: 5

Polar Surface Area: 31.23

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.01

CX LogD: 4.01

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.71

Np Likeness Score: -1.33

References

1. Tipparaju SK, Joyasawal S, Forrester S, Mulhearn DC, Pegan S, Johnson ME, Mesecar AD, Kozikowski AP..  (2008)  Design and synthesis of 2-pyridones as novel inhibitors of the Bacillus anthracis enoyl-ACP reductase.,  18  (12): [PMID:18499454] [10.1016/j.bmcl.2008.05.004]

2. Tipparaju SK, Muench SP, Mui EJ, Ruzheinikov SN, Lu JZ, Hutson SL, Kirisits MJ, Prigge ST, Roberts CW, Henriquez FL, Kozikowski AP, Rice DW, McLeod RL..  (2010)  Identification and development of novel inhibitors of Toxoplasma gondii enoyl reductase.,  53  (17): [PMID:20698542] [10.1021/jm9017724]

Source

Source(1):

• Scientific Literature