4-Chloro-1-(4-chlorophenyl)-5-(2,3,6-trifluorophenyl)-1H-imidazole

ID: ALA4083158

Chembl Id: CHEMBL4083158

PubChem CID: 123971580

Max Phase: Preclinical

Molecular Formula: C15H7Cl2F3N2

Molecular Weight: 343.13

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Fc1ccc(F)c(-c2c(Cl)ncn2-c2ccc(Cl)cc2)c1F

Standard InChI:  InChI=1S/C15H7Cl2F3N2/c16-8-1-3-9(4-2-8)22-7-21-15(17)14(22)12-10(18)5-6-11(19)13(12)20/h1-7H

Standard InChI Key:  FTAMQRGBRGAAAR-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4083158

    ---

Associated Targets(non-human)

Ptgs2 Cyclooxygenase (970 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Brain (4203 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasma (6361 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: 343.13Molecular Weight (Monoisotopic): 341.9938AlogP: 5.26#Rotatable Bonds: 2
Polar Surface Area: 17.82Molecular Species: NEUTRALHBA: 2HBD: 0
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 0#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 2.61CX LogP: 5.16CX LogD: 5.16
Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.58Np Likeness Score: -1.40

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