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

ID: ALA5192141

Chembl Id: CHEMBL5192141

PubChem CID: 118164765

Max Phase: Preclinical

Molecular Formula: C22H22ClFN4O2

Molecular Weight: 428.90

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)n(-c2cnc(N3CCC(Oc4cccc(F)c4)CC3)c(Cl)c2)c(C)n1

Standard InChI:  InChI=1S/C22H22ClFN4O2/c1-14-10-21(29)28(15(2)26-14)17-12-20(23)22(25-13-17)27-8-6-18(7-9-27)30-19-5-3-4-16(24)11-19/h3-5,10-13,18H,6-9H2,1-2H3

Standard InChI Key:  ODRNYWAUVNAMBB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5192141

   3-[5-Chloro-6-[4-(3-fluorophenoxy)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: 428.90

Molecular Weight (Monoisotopic): 428.1415

AlogP: 4.08

#Rotatable Bonds: 4

Polar Surface Area: 60.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.80

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -1.64

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