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ID: ALA563437
Max Phase: Preclinical
Molecular Formula: C16H12F2O2
Molecular Weight: 274.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Oc1ccc(/C=C/c2cc(F)cc(F)c2)cc1
Standard InChI: InChI=1S/C16H12F2O2/c1-11(19)20-16-6-4-12(5-7-16)2-3-13-8-14(17)10-15(18)9-13/h2-10H,1H3/b3-2+
Standard InChI Key: DZZTWCXKYNKNQY-NSCUHMNNSA-N
Associated Targets(Human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 274.27 | Molecular Weight (Monoisotopic): 274.0805 | AlogP: 4.06 | #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: 4.21 | CX LogD: 4.21 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.48 | Np Likeness Score: -0.25 |
References
| 1. Moran BW, Anderson FP, Devery A, Cloonan S, Butler WE, Varughese S, Draper SM, Kenny PT.. (2009) Synthesis, structural characterisation and biological evaluation of fluorinated analogues of resveratrol., 17 (13): [PMID:19481462] [10.1016/j.bmc.2009.05.007] |
