| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2230196
Max Phase: Preclinical
Molecular Formula: C16H27NaO3
Molecular Weight: 268.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCC(=O)/C=C/C(=O)[O-].[Na+]
Standard InChI: InChI=1S/C16H28O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-15(17)13-14-16(18)19;/h13-14H,2-12H2,1H3,(H,18,19);/q;+1/p-1/b14-13+;
Standard InChI Key: YVMXUQKPIIUPBK-IERUDJENSA-M
Associated Targets(non-human)
Solanum tuberosum 10 Activities
Phytophthora infestans 820 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 268.40 | Molecular Weight (Monoisotopic): 268.2038 | AlogP: 4.51 | #Rotatable Bonds: 13 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.70 | CX Basic pKa: | CX LogP: 5.43 | CX LogD: 2.13 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.39 | Np Likeness Score: 0.84 |
References
| 1. Eschen-Lippold L, Draeger T, Teichert A, Wessjohann L, Westermann B, Rosahl S, Arnold N.. (2009) Antioomycete activity of gamma-oxocrotonate fatty acids against P. infestans., 57 (20): [PMID:19778058] [10.1021/jf902067k] |
Source
Source(1):