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

ID: ALA3792873

Chembl Id: CHEMBL3792873

PubChem CID: 121448459

Max Phase: Preclinical

Molecular Formula: C25H23ClF5N3O4

Molecular Weight: 559.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC1CCN(c2cc(OCc3cc(F)c(Oc4ccc(Cl)c(C(F)(F)F)c4)c(F)c3)nc(=O)n2C)CC1

Standard InChI:  InChI=1S/C25H23ClF5N3O4/c1-33-22(34-7-5-15(36-2)6-8-34)12-21(32-24(33)35)37-13-14-9-19(27)23(20(28)10-14)38-16-3-4-18(26)17(11-16)25(29,30)31/h3-4,9-12,15H,5-8,13H2,1-2H3

Standard InChI Key:  VCOLVCCPNCTOQA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3792873

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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: 559.92

Molecular Weight (Monoisotopic): 559.1297

AlogP: 5.72

#Rotatable Bonds: 7

Polar Surface Area: 65.82

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.77

CX LogP: 5.12

CX LogD: 5.12

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: -1.09

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