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

ID: ALA5179476

Chembl Id: CHEMBL5179476

PubChem CID: 118164703

Max Phase: Preclinical

Molecular Formula: C24H24Cl2FN3O

Molecular Weight: 460.38

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)n(-c2ccc(N3CCC(Cc4ccc(Cl)c(F)c4)CC3)c(Cl)c2)c(C)n1

Standard InChI:  InChI=1S/C24H24Cl2FN3O/c1-15-11-24(31)30(16(2)28-15)19-4-6-23(21(26)14-19)29-9-7-17(8-10-29)12-18-3-5-20(25)22(27)13-18/h3-6,11,13-14,17H,7-10,12H2,1-2H3

Standard InChI Key:  QJJAWWTXNFNKHS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5179476

   3-[3-Chloro-4-[4-[(4-chloro-3-fluorophenyl)methyl]piperidin-1-yl]phenyl]-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: 460.38

Molecular Weight (Monoisotopic): 459.1280

AlogP: 5.75

#Rotatable Bonds: 4

Polar Surface Area: 38.13

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.78

CX LogP: 5.75

CX LogD: 5.75

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -1.66

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