| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA465241
Max Phase: Preclinical
Molecular Formula: C21H36O5
Molecular Weight: 368.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCC(=O)/C=C/C=C/CCCCCCCC(=O)OCC(O)CO
Standard InChI: InChI=1S/C21H36O5/c1-2-3-11-14-19(23)15-12-9-7-5-4-6-8-10-13-16-21(25)26-18-20(24)17-22/h7,9,12,15,20,22,24H,2-6,8,10-11,13-14,16-18H2,1H3/b9-7+,15-12+
Standard InChI Key: BABFYBAGZXSUDH-KDFHGORWSA-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: 368.51 | Molecular Weight (Monoisotopic): 368.2563 | AlogP: 3.88 | #Rotatable Bonds: 17 |
| Polar Surface Area: 83.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.62 | CX Basic pKa: | CX LogP: 4.43 | CX LogD: 4.43 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.18 | Np Likeness Score: 1.57 |
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):