ID: ALA3527032
Chembl Id: CHEMBL3527032
Cas Number: 115453-82-2
PubChem CID: 130779
Product Number: E131384
Max Phase: Preclinical
Molecular Formula: C12H9F3O3
Molecular Weight: 258.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc2c(C(F)(F)F)cc(=O)oc2c1
Standard InChI: InChI=1S/C12H9F3O3/c1-2-17-7-3-4-8-9(12(13,14)15)6-11(16)18-10(8)5-7/h3-6H,2H2,1H3
Standard InChI Key: OLHOIERZAZMHGK-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: 258.19 | Molecular Weight (Monoisotopic): 258.0504 | AlogP: 3.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 39.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.65 | CX LogD: 2.65 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.78 | Np Likeness Score: -0.82 |
| 1. Talakad JC, Shah MB, Walker GS, Xiang C, Halpert JR, Dalvie D.. (2011) Comparison of in vitro metabolism of ticlopidine by human cytochrome P450 2B6 and rabbit cytochrome P450 2B4., 39 (3): [PMID:21156812] [10.1124/dmd.110.037101] |
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