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

ID: ALA3793007

Chembl Id: CHEMBL3793007

PubChem CID: 121448334

Max Phase: Preclinical

Molecular Formula: C23H19ClF5N3O3S

Molecular Weight: 547.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(N2CCSCC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O

Standard InChI:  InChI=1S/C23H19ClF5N3O3S/c1-31-20(32-4-6-36-7-5-32)11-19(30-22(31)33)34-12-13-8-17(25)21(18(26)9-13)35-14-2-3-16(24)15(10-14)23(27,28)29/h2-3,8-11H,4-7,12H2,1H3

Standard InChI Key:  QBCCISVSZSEGIY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3793007

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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: 547.93

Molecular Weight (Monoisotopic): 547.0756

AlogP: 5.66

#Rotatable Bonds: 6

Polar Surface Area: 56.59

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.01

CX LogP: 5.52

CX LogD: 5.52

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -1.35

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