4-((2-Chlorophenoxy)methyl)-N-(pyridin-4-yl)benzamide

ID: ALA4286131

Chembl Id: CHEMBL4286131

Cas Number: 438530-79-1

PubChem CID: 890653

Max Phase: Preclinical

Molecular Formula: C19H15ClN2O2

Molecular Weight: 338.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccncc1)c1ccc(COc2ccccc2Cl)cc1

Standard InChI:  InChI=1S/C19H15ClN2O2/c20-17-3-1-2-4-18(17)24-13-14-5-7-15(8-6-14)19(23)22-16-9-11-21-12-10-16/h1-12H,13H2,(H,21,22,23)

Standard InChI Key:  VAHVWEIUWRWGMO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4286131

   4-[(2-chlorophenoxy)methyl]-N-pyridin-4-ylbenzamide

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: 338.79

Molecular Weight (Monoisotopic): 338.0822

AlogP: 4.57

#Rotatable Bonds: 5

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.62

CX LogP: 4.02

CX LogD: 4.01

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -1.55

References

1. Iida T, Ubukata M, Mitani I, Nakagawa Y, Maeda K, Imai H, Ogoshi Y, Hotta T, Sakata S, Sano R, Morinaga H, Negoro T, Oshida S, Tanaka M, Inaba T..  (2018)  Discovery of potent liver-selective stearoyl-CoA desaturase-1 (SCD1) inhibitors, thiazole-4-acetic acid derivatives, for the treatment of diabetes, hepatic steatosis, and obesity.,  158  [PMID:30248655] [10.1016/j.ejmech.2018.09.003]

Source

Source(1):

• Scientific Literature