4-Chloro-1-(4-methoxyphenyl)-5-(2,4,6-trifluorophenyl)-1H-imidazole

ID: ALA4069992

Chembl Id: CHEMBL4069992

PubChem CID: 137640125

Max Phase: Preclinical

Molecular Formula: C16H10ClF3N2O

Molecular Weight: 338.72

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2cnc(Cl)c2-c2c(F)cc(F)cc2F)cc1

Standard InChI:  InChI=1S/C16H10ClF3N2O/c1-23-11-4-2-10(3-5-11)22-8-21-16(17)15(22)14-12(19)6-9(18)7-13(14)20/h2-8H,1H3

Standard InChI Key:  YNMBQGMPLFCMEM-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4069992

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Associated Targets(non-human)

Ptgs2 Cyclooxygenase (970 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: 338.72Molecular Weight (Monoisotopic): 338.0434AlogP: 4.62#Rotatable Bonds: 3
Polar Surface Area: 27.05Molecular Species: NEUTRALHBA: 3HBD: 0
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 2.69CX LogP: 4.40CX LogD: 4.40
Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.70Np Likeness Score: -1.12

References

1. Cornec AS, Monti L, Kovalevich J, Makani V, James MJ, Vijayendran KG, Oukoloff K, Yao Y, Lee VM, Trojanowski JQ, Smith AB, Brunden KR, Ballatore C..  (2017)  Multitargeted Imidazoles: Potential Therapeutic Leads for Alzheimer's and Other Neurodegenerative Diseases.,  60  (12): [PMID:28530811] [10.1021/acs.jmedchem.7b00475]

Source