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

ID: ALA3792761

Chembl Id: CHEMBL3792761

PubChem CID: 121448433

Max Phase: Preclinical

Molecular Formula: C26H24ClF5N4O3

Molecular Weight: 570.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(N2CCN(C3CC3)CC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O

Standard InChI:  InChI=1S/C26H24ClF5N4O3/c1-34-23(36-8-6-35(7-9-36)16-2-3-16)13-22(33-25(34)37)38-14-15-10-20(28)24(21(29)11-15)39-17-4-5-19(27)18(12-17)26(30,31)32/h4-5,10-13,16H,2-3,6-9,14H2,1H3

Standard InChI Key:  QOWHDNHDLZYUKL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3792761

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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: 570.95

Molecular Weight (Monoisotopic): 570.1457

AlogP: 5.39

#Rotatable Bonds: 7

Polar Surface Area: 59.83

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: 7.44

CX LogP: 5.47

CX LogD: 5.15

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.36

Np Likeness Score: -1.23

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