4-((4-(4-Chloro-3-(trifluoromethyl)phenoxy)-3,5-difluorobenzyl)-oxy)-6-(4-fluoropiperidin-1-yl)-1-methylpyrimidin-2(1H)-one

ID: ALA3794220

Chembl Id: CHEMBL3794220

PubChem CID: 121448411

Max Phase: Preclinical

Molecular Formula: C24H20ClF6N3O3

Molecular Weight: 547.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(N2CCC(F)CC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O

Standard InChI:  InChI=1S/C24H20ClF6N3O3/c1-33-21(34-6-4-14(26)5-7-34)11-20(32-23(33)35)36-12-13-8-18(27)22(19(28)9-13)37-15-2-3-17(25)16(10-15)24(29,30)31/h2-3,8-11,14H,4-7,12H2,1H3

Standard InChI Key:  YJHWHYLLVQUSQC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3794220

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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: 547.88

Molecular Weight (Monoisotopic): 547.1097

AlogP: 6.04

#Rotatable Bonds: 6

Polar Surface Area: 56.59

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.52

CX LogP: 5.36

CX LogD: 5.36

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: -1.11

References

1. Chen X, Wang K, Xu W, Ma Q, Chen M, Du L, Mo M, Wang Y, Shen J..  (2016)  Discovery of Potent and Orally Active Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Inhibitors as a Potential Therapy for Diabetic Macular Edema.,  59  (6): [PMID:26927682] [10.1021/acs.jmedchem.5b01930]

Source

Source(1):

• Scientific Literature