ID: ALA3325966
Chembl Id: CHEMBL3325966
PubChem CID: 118711297
Max Phase: Preclinical
Molecular Formula: C15H12F3NO
Molecular Weight: 279.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(C)/C=C/c1ccc2c(C(=O)C(F)(F)F)c[nH]c2c1
Standard InChI: InChI=1S/C15H12F3NO/c1-9(2)3-4-10-5-6-11-12(8-19-13(11)7-10)14(20)15(16,17)18/h3-8,19H,1H2,2H3/b4-3+
Standard InChI Key: XLZOPLSJHVHRPM-ONEGZZNKSA-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: 279.26 | Molecular Weight (Monoisotopic): 279.0871 | AlogP: 4.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 32.86 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.00 | CX Basic pKa: ┄ | CX LogP: 4.27 | CX LogD: 4.27 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.65 | Np Likeness Score: 0.48 |
| 1. Gao Y, Osman S, Koide K.. (2014) Total Synthesis and Biological Studies of TMC-205 and Analogues as Anticancer Agents and Activators of SV40 Promoter., 5 (8): [PMID:25147604] [10.1021/ml500025p] |
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