ID: ALA1253863
Chembl Id: CHEMBL1253863
PubChem CID: 46945073
Max Phase: Preclinical
Molecular Formula: C19H17F3O2
Molecular Weight: 334.34
Molecule Type: Small molecule
Associated Items:
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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 334.34 | Molecular Weight (Monoisotopic): 334.1181 | AlogP: 4.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.12 | CX LogD: 5.12 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.81 | Np Likeness Score: -0.12 |
| 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] |
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