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

ID: ALA3792717

Chembl Id: CHEMBL3792717

PubChem CID: 121448460

Max Phase: Preclinical

Molecular Formula: C21H17ClF5N3O3

Molecular Weight: 489.83

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H17ClF5N3O3/c1-29(2)18-9-17(28-20(31)30(18)3)32-10-11-6-15(23)19(16(24)7-11)33-12-4-5-14(22)13(8-12)21(25,26)27/h4-9H,10H2,1-3H3

Standard InChI Key:  RUTJDPQPSRQBEG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3792717

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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: 489.83

Molecular Weight (Monoisotopic): 489.0879

AlogP: 5.17

#Rotatable Bonds: 6

Polar Surface Area: 56.59

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.86

CX LogP: 5.16

CX LogD: 5.16

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -1.16

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