| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA465675
Max Phase: Preclinical
Molecular Formula: C18H32O3
Molecular Weight: 296.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC/C=C/C(=O)CCCCCCC(=O)O
Standard InChI: InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h11,14H,2-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+
Standard InChI Key: PHIXKQDGLSTYQU-SDNWHVSQSA-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: 296.45 | Molecular Weight (Monoisotopic): 296.2351 | AlogP: 5.29 | #Rotatable Bonds: 15 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.58 | CX Basic pKa: | CX LogP: 5.96 | CX LogD: 3.22 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.33 | Np Likeness Score: 1.26 |
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):