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ID: ALA1817791
Max Phase: Preclinical
Molecular Formula: C14H9F3O
Molecular Weight: 250.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(/C=C/c2cc(F)c(F)c(F)c2)cc1
Standard InChI: InChI=1S/C14H9F3O/c15-12-7-10(8-13(16)14(12)17)2-1-9-3-5-11(18)6-4-9/h1-8,18H/b2-1+
Standard InChI Key: PYEBACISHQWCQY-OWOJBTEDSA-N
Associated Targets(Human)
Associated Targets(non-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: 250.22 | Molecular Weight (Monoisotopic): 250.0605 | AlogP: 3.98 | #Rotatable Bonds: 2 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.00 | CX Basic pKa: | CX LogP: 4.44 | CX LogD: 4.43 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.63 | Np Likeness Score: -0.13 |
References
| 1. Albert S, Horbach R, Deising HB, Siewert B, Csuk R.. (2011) Synthesis and antimicrobial activity of (E) stilbene derivatives., 19 (17): [PMID:21803587] [10.1016/j.bmc.2011.07.015] |
| 2. Csuk R, Albert S, Siewert B, Schwarz S.. (2012) Synthesis and biological evaluation of novel (E) stilbene-based antitumor agents., 54 [PMID:22749392] [10.1016/j.ejmech.2012.06.015] |
