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

ID: ALA3634550

Chembl Id: CHEMBL3634550

PubChem CID: 122196209

Max Phase: Preclinical

Molecular Formula: C25H14ClF3N6O2

Molecular Weight: 522.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1cc(COc2ccn3c(-c4cncnc4)cnc3n2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1

Standard InChI:  InChI=1S/C25H14ClF3N6O2/c26-20-3-2-18(8-19(20)25(27,28)29)37-22-4-1-15(7-16(22)9-30)13-36-23-5-6-35-21(12-33-24(35)34-23)17-10-31-14-32-11-17/h1-8,10-12,14H,13H2

Standard InChI Key:  AAVQOIXBVYVHJF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3634550

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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: 522.87

Molecular Weight (Monoisotopic): 522.0819

AlogP: 6.10

#Rotatable Bonds: 6

Polar Surface Area: 98.22

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.40

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -1.45

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