ID: ALA2286145
Max Phase: Preclinical
Molecular Formula: C20H22O2
Molecular Weight: 294.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1ccc(/C=C/C(=O)OCCc2ccccc2)cc1
Standard InChI: InChI=1S/C20H22O2/c1-16(2)19-11-8-18(9-12-19)10-13-20(21)22-15-14-17-6-4-3-5-7-17/h3-13,16H,14-15H2,1-2H3/b13-10+
Standard InChI Key: XISZUGWIHMRJHS-JLHYYAGUSA-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 |
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| Molecular Weight: 294.39 | Molecular Weight (Monoisotopic): 294.1620 | AlogP: 4.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 26.30 | Molecular Species: | 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: 5.77 | CX LogD: 5.77 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: 0.03 |
| 1. ZHU J, ZHU H, KOBAMOTO N, YASUDA M, TAWATA S. (2000) Fungitoxic and Phytotoxic Activities of Cinnamic Acid Esters and Amides, 25 (3): [10.1584/jpestics.25.263] |
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