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ID: ALA1817801
Max Phase: Preclinical
Molecular Formula: C16H16O3
Molecular Weight: 256.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/c2cccc(O)c2)c(OC)c1
Standard InChI: InChI=1S/C16H16O3/c1-18-15-9-8-13(16(11-15)19-2)7-6-12-4-3-5-14(17)10-12/h3-11,17H,1-2H3/b7-6+
Standard InChI Key: ADUJGHGYCIOJBD-VOTSOKGWSA-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: 256.30 | Molecular Weight (Monoisotopic): 256.1099 | AlogP: 3.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 38.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.92 | CX Basic pKa: | CX LogP: 3.69 | CX LogD: 3.68 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.85 | Np Likeness Score: 0.29 |
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] |
