ID: ALA2252108
Max Phase: Preclinical
Molecular Formula: C13H16O2
Molecular Weight: 204.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(C)OC(=O)/C=C/c1ccccc1
Standard InChI: InChI=1S/C13H16O2/c1-3-11(2)15-13(14)10-9-12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/b10-9+
Standard InChI Key: KAUQDJKVXUKALZ-MDZDMXLPSA-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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| 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: 204.27 | Molecular Weight (Monoisotopic): 204.1150 | AlogP: 3.04 | #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: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.56 | Np Likeness Score: 0.28 |
| 1. Sunnerheim K, Nordqvist A, Nordlander G, Borg-Karlson AK, Unelius CR, Bohman B, Nordenhem H, Hellqvist C, Karlén A.. (2007) Quantitative structure-activity relationships of pine weevil antifeedants, a multivariate approach., 55 (23): [PMID:17927202] [10.1021/jf070014p] |
| 2. 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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