7-((4-(4-Chloro-3-(trifluoromethyl)phenoxy)-3-fluorobenzyl)oxy)-3-(pyrimidin-5-yl)imidazo[1,2-a]pyrimidine

ID: ALA3634549

Chembl Id: CHEMBL3634549

PubChem CID: 122196208

Max Phase: Preclinical

Molecular Formula: C24H14ClF4N5O2

Molecular Weight: 515.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cc(COc2ccn3c(-c4cncnc4)cnc3n2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1

Standard InChI:  InChI=1S/C24H14ClF4N5O2/c25-18-3-2-16(8-17(18)24(27,28)29)36-21-4-1-14(7-19(21)26)12-35-22-5-6-34-20(11-32-23(34)33-22)15-9-30-13-31-10-15/h1-11,13H,12H2

Standard InChI Key:  RLMFBPYEESBOKP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3634549

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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: 515.85

Molecular Weight (Monoisotopic): 515.0772

AlogP: 6.37

#Rotatable Bonds: 6

Polar Surface Area: 74.43

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.40

CX LogP: 4.74

CX LogD: 4.74

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -1.51

References

1. Chen X, Xu W, Wang K, Mo M, Zhang W, Du L, Yuan X, Xu Y, Wang Y, Shen J..  (2015)  Discovery of a Novel Series of Imidazo[1,2-a]pyrimidine Derivatives as Potent and Orally Bioavailable Lipoprotein-Associated Phospholipase A2 Inhibitors.,  58  (21): [PMID:26479945] [10.1021/acs.jmedchem.5b01024]

Source

Source(1):

• Scientific Literature