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

ID: ALA3794546

Chembl Id: CHEMBL3794546

PubChem CID: 121448333

Max Phase: Preclinical

Molecular Formula: C24H21ClF5N3O3

Molecular Weight: 529.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(N2CCCCC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O

Standard InChI:  InChI=1S/C24H21ClF5N3O3/c1-32-21(33-7-3-2-4-8-33)12-20(31-23(32)34)35-13-14-9-18(26)22(19(27)10-14)36-15-5-6-17(25)16(11-15)24(28,29)30/h5-6,9-12H,2-4,7-8,13H2,1H3

Standard InChI Key:  RVVACDYMBPVRNL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3794546

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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: 529.89

Molecular Weight (Monoisotopic): 529.1192

AlogP: 6.09

#Rotatable Bonds: 6

Polar Surface Area: 56.59

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.99

CX LogP: 6.01

CX LogD: 6.01

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: -1.19

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