| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2289699
Max Phase: Preclinical
Molecular Formula: C13H15NO3
Molecular Weight: 233.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](C)NC(=O)/C=C/c1ccccc1
Standard InChI: InChI=1S/C13H15NO3/c1-10(13(16)17-2)14-12(15)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,14,15)/b9-8+/t10-/m0/s1
Standard InChI Key: PEGDZUDNIIQFJI-DDXVTDLHSA-N
Associated Targets(non-human)
Athelia rolfsii 768 Activities
Pythium 470 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 233.27 | Molecular Weight (Monoisotopic): 233.1052 | AlogP: 1.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.05 | CX Basic pKa: | CX LogP: 1.75 | CX LogD: 1.75 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.63 | Np Likeness Score: -0.32 |
References
| 1. ZHU J, KOBAMOTO N, YASUDA M, TAWATA S. (2000) Synthesis and Fungitoxic Activity of N-Cinnamoyl--Amino Acid Esters, 25 (3): [10.1584/jpestics.25.259] |
Source
Source(1):