2-(4-Chloro-3-(trifluoromethyl)phenoxy)-5-(((1-methyl-6-morpholino-2-oxo-1,2-dihydropyrimidin-4-yl)oxy)methyl)benzonitrile

ID: ALA3793506

Chembl Id: CHEMBL3793506

PubChem CID: 121448374

Max Phase: Preclinical

Molecular Formula: C24H20ClF3N4O4

Molecular Weight: 520.90

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H20ClF3N4O4/c1-31-22(32-6-8-34-9-7-32)12-21(30-23(31)33)35-14-15-2-5-20(16(10-15)13-29)36-17-3-4-19(25)18(11-17)24(26,27)28/h2-5,10-12H,6-9,14H2,1H3

Standard InChI Key:  PMEUVHXCUQCPNX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3793506

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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: 520.90

Molecular Weight (Monoisotopic): 520.1125

AlogP: 4.53

#Rotatable Bonds: 6

Polar Surface Area: 89.61

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.47

Np Likeness Score: -1.47

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