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

ID: ALA3634454

Chembl Id: CHEMBL3634454

PubChem CID: 122196132

Max Phase: Preclinical

Molecular Formula: C24H15ClF3N5O2

Molecular Weight: 497.86

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cc(Oc2ccc(COc3ccn4c(-c5cncnc5)cnc4n3)cc2)ccc1Cl

Standard InChI:  InChI=1S/C24H15ClF3N5O2/c25-20-6-5-18(9-19(20)24(26,27)28)35-17-3-1-15(2-4-17)13-34-22-7-8-33-21(12-31-23(33)32-22)16-10-29-14-30-11-16/h1-12,14H,13H2

Standard InChI Key:  NUEDBDKXWAHMBH-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3634454

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Associated Targets(Human)

PLA2G7 Tchem LDL-associated phospholipase A2 (1338 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Liver (3974 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pla2g7 Platelet-activating factor acetylhydrolase (22 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Liver (4264 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 497.86Molecular Weight (Monoisotopic): 497.0866AlogP: 6.23#Rotatable Bonds: 6
Polar Surface Area: 74.43Molecular Species: NEUTRALHBA: 7HBD:
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 2.40CX LogP: 4.59CX LogD: 4.59
Aromatic Rings: 5Heavy Atoms: 35QED Weighted: 0.28Np Likeness Score: -1.29

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