Ethyl N-(6-((4-(4-Chloro-3-(trifluoromethyl)phenoxy)-3,5-difluorobenzyl)oxy)-3-methyl-2-oxo-2,3-dihydropyrimidin-4-yl)-Nmethylglycinate

ID: ALA3792774

Chembl Id: CHEMBL3792774

PubChem CID: 127053472

Max Phase: Preclinical

Molecular Formula: C24H21ClF5N3O5

Molecular Weight: 561.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)CN(C)c1cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc(=O)n1C

Standard InChI:  InChI=1S/C24H21ClF5N3O5/c1-4-36-21(34)11-32(2)20-10-19(31-23(35)33(20)3)37-12-13-7-17(26)22(18(27)8-13)38-14-5-6-16(25)15(9-14)24(28,29)30/h5-10H,4,11-12H2,1-3H3

Standard InChI Key:  YPMPMJSCBXLNPC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3792774

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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: 561.89

Molecular Weight (Monoisotopic): 561.1090

AlogP: 5.10

#Rotatable Bonds: 9

Polar Surface Area: 82.89

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.14

CX LogD: 5.14

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: -1.20

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