4-((4-(4-Chloro-3-(trifluoromethyl)phenoxy)-3,5-difluorobenzyl)-oxy)-6-((2-methoxyethyl)(methyl)amino)-1-methylpyrimidin-2(1H)-one

ID: ALA3792756

Chembl Id: CHEMBL3792756

PubChem CID: 121448430

Max Phase: Preclinical

Molecular Formula: C23H21ClF5N3O4

Molecular Weight: 533.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCN(C)c1cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc(=O)n1C

Standard InChI:  InChI=1S/C23H21ClF5N3O4/c1-31(6-7-34-3)20-11-19(30-22(33)32(20)2)35-12-13-8-17(25)21(18(26)9-13)36-14-4-5-16(24)15(10-14)23(27,28)29/h4-5,8-11H,6-7,12H2,1-3H3

Standard InChI Key:  JKNSQWIRRVKJLE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3792756

   ---

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: 533.88

Molecular Weight (Monoisotopic): 533.1141

AlogP: 5.18

#Rotatable Bonds: 9

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: 0.68

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -1.24

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