ID: ALA2286139
Max Phase: Preclinical
Molecular Formula: C15H20O2
Molecular Weight: 232.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)OC(=O)/C=C/c1ccc(C(C)C)cc1
Standard InChI: InChI=1S/C15H20O2/c1-11(2)14-8-5-13(6-9-14)7-10-15(16)17-12(3)4/h5-12H,1-4H3/b10-7+
Standard InChI Key: ZXWJOCNGCUPEMH-JXMROGBWSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 232.32 | Molecular Weight (Monoisotopic): 232.1463 | AlogP: 3.77 | #Rotatable Bonds: 4 |
| 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: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.58 | Np Likeness Score: 0.04 |
| 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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