3-(5-chloro-6-(4-(3-fluorobenzyl)piperidin-1-yl)pyridin-3-yl)-2,6-dimethylpyrimidin-4(3H)-one

ID: ALA5188213

Chembl Id: CHEMBL5188213

PubChem CID: 118164740

Max Phase: Preclinical

Molecular Formula: C23H24ClFN4O

Molecular Weight: 426.92

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)n(-c2cnc(N3CCC(Cc4cccc(F)c4)CC3)c(Cl)c2)c(C)n1

Standard InChI:  InChI=1S/C23H24ClFN4O/c1-15-10-22(30)29(16(2)27-15)20-13-21(24)23(26-14-20)28-8-6-17(7-9-28)11-18-4-3-5-19(25)12-18/h3-5,10,12-14,17H,6-9,11H2,1-2H3

Standard InChI Key:  AQGGPUSETGACHR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5188213

   3-[5-Chloro-6-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]pyridin-3-yl]-2,6-dimethylpyrimidin-4-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 426.92

Molecular Weight (Monoisotopic): 426.1623

AlogP: 4.50

#Rotatable Bonds: 4

Polar Surface Area: 51.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.80

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.62

Np Likeness Score: -1.65

References

1. Lin R, Zhang Z, Cao S, Yang W, Zuo Y, Yang X, Zhang J, Xu J, Li J, Wang X..  (2021)  The development of HEC-866 and its analogues for the treatment of idiopathic pulmonary fibrosis.,  12  (7.0): [PMID:34355186] [10.1039/D1MD00023C]

Source

Source(1):

• Scientific Literature