4-((4-(4-Chloro-3-(trifluoromethyl)phenoxy)-3,5-difluorobenzyl)-oxy)-1-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2(1H)-one

ID: ALA3792672

Chembl Id: CHEMBL3792672

PubChem CID: 121448431

Max Phase: Preclinical

Molecular Formula: C24H22ClF5N4O3

Molecular Weight: 544.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2cc(OCc3cc(F)c(Oc4ccc(Cl)c(C(F)(F)F)c4)c(F)c3)nc(=O)n2C)CC1

Standard InChI:  InChI=1S/C24H22ClF5N4O3/c1-32-5-7-34(8-6-32)21-12-20(31-23(35)33(21)2)36-13-14-9-18(26)22(19(27)10-14)37-15-3-4-17(25)16(11-15)24(28,29)30/h3-4,9-12H,5-8,13H2,1-2H3

Standard InChI Key:  FFUJWARHMSHZEP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3792672

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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: 544.91

Molecular Weight (Monoisotopic): 544.1301

AlogP: 4.85

#Rotatable Bonds: 6

Polar Surface Area: 59.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.39

CX LogP: 5.00

CX LogD: 4.71

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.41

Np Likeness Score: -1.22

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