| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA465239
Max Phase: Preclinical
Molecular Formula: C20H36O3
Molecular Weight: 324.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC/C=C/C(=O)CCCCCCC(=O)OCC
Standard InChI: InChI=1S/C20H36O3/c1-3-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23-4-2/h13,16H,3-12,14-15,17-18H2,1-2H3/b16-13+
Standard InChI Key: KQGOGACAZUWACN-DTQAZKPQSA-N
Associated Targets(non-human)
Aldehyde dehydrogenase 1, mitochondrial 6 Activities
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 |
|---|
Properties
| Molecular Weight: 324.51 | Molecular Weight (Monoisotopic): 324.2664 | AlogP: 5.77 | #Rotatable Bonds: 16 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.47 | CX LogD: 6.47 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.21 | Np Likeness Score: 0.96 |
References
| 1. Kawagishi H, Miyazawa T, Kume H, Arimoto Y, Inakuma T.. (2002) Aldehyde dehydrogenase inhibitors from the mushroom Clitocybe clavipes., 65 (11): [PMID:12444711] [10.1021/np020200j] |
Source
Source(1):