4-((4-(4-Chloro-3-(trifluoromethyl)phenoxy)-3-fluorobenzyl)oxy)-1-methyl-6-morpholinopyrimidin-2(1H)-one

ID: ALA3794054

Chembl Id: CHEMBL3794054

PubChem CID: 121448380

Max Phase: Preclinical

Molecular Formula: C23H20ClF4N3O4

Molecular Weight: 513.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(N2CCOCC2)cc(OCc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O

Standard InChI:  InChI=1S/C23H20ClF4N3O4/c1-30-21(31-6-8-33-9-7-31)12-20(29-22(30)32)34-13-14-2-5-19(18(25)10-14)35-15-3-4-17(24)16(11-15)23(26,27)28/h2-5,10-12H,6-9,13H2,1H3

Standard InChI Key:  HGMODZYWSFTDMK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3794054

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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: 513.88

Molecular Weight (Monoisotopic): 513.1078

AlogP: 4.80

#Rotatable Bonds: 6

Polar Surface Area: 65.82

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:

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: -1.54

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