ID: ALA1253863

Max Phase: Preclinical

Molecular Formula: C19H17F3O2

Molecular Weight: 334.34

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COc1ccc2c(c1)CCC(Cc1ccccc1C(F)(F)F)C2=O

Standard InChI:  InChI=1S/C19H17F3O2/c1-24-15-8-9-16-12(11-15)6-7-14(18(16)23)10-13-4-2-3-5-17(13)19(20,21)22/h2-5,8-9,11,14H,6-7,10H2,1H3

Standard InChI Key:  POZWQFDHWOZPRT-UHFFFAOYSA-N

Associated Targets(Human)

Cytochrome P450 24A1 161 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Sterol 26-hydroxylase, mitochondrial 9 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

Properties

Molecular Weight: 334.34Molecular Weight (Monoisotopic): 334.1181AlogP: 4.70#Rotatable Bonds: 3
Polar Surface Area: 26.30Molecular Species: NEUTRALHBA: 2HBD: 0
#RO5 Violations: 0HBA (Lipinski): 2HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 5.12CX LogD: 5.12
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.81Np Likeness Score: -0.12

References

1. Aboraia AS, Makowski B, Bahja A, Prosser D, Brancale A, Jones G, Simons C..  (2010)  Synthesis and CYP24A1 inhibitory activity of (E)-2-(2-substituted benzylidene)- and 2-(2-substituted benzyl)-6-methoxy-tetralones.,  45  (10): [PMID:20655626] [10.1016/j.ejmech.2010.07.001]

Source