Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA450378
Max Phase: Preclinical
Molecular Formula: C18H32O3
Molecular Weight: 296.45
Molecule Type: Small molecule
Associated Items:
ID: ALA450378
Max Phase: Preclinical
Molecular Formula: C18H32O3
Molecular Weight: 296.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCC/C=C/C(=O)CCCCCCC(=O)OCC
Standard InChI: InChI=1S/C18H32O3/c1-3-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21-4-2/h11,14H,3-10,12-13,15-16H2,1-2H3/b14-11+
Standard InChI Key: FAWKVPJWFKTGOB-SDNWHVSQSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 296.45 | Molecular Weight (Monoisotopic): 296.2351 | AlogP: 4.99 | #Rotatable Bonds: 14 |
Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.58 | CX LogD: 5.58 |
Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.26 | Np Likeness Score: 1.05 |
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(1):