| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269636
Max Phase: Preclinical
Molecular Formula: C15H24N2O3
Molecular Weight: 280.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC1=C(C)C(=O)N2CC/C(=N\O)C2O1
Standard InChI: InChI=1S/C15H24N2O3/c1-3-4-5-6-7-8-13-11(2)14(18)17-10-9-12(16-19)15(17)20-13/h15,19H,3-10H2,1-2H3/b16-12+
Standard InChI Key: SWUOMOKIAMYJDN-FOWTUZBSSA-N
Associated Targets(non-human)
NADH-ubiquinone oxidoreductase chain 1 124 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: 280.37 | Molecular Weight (Monoisotopic): 280.1787 | AlogP: 3.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.05 | CX Basic pKa: | CX LogP: 2.89 | CX LogD: 2.89 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.46 | Np Likeness Score: 0.45 |
References
| 1. Cantín A, López-Gresa MP, González MC, Moya P, Miranda MA, Primo J, Romero V, Peris E, Estornell E.. (2005) Novel inhibitors of the mitochondrial respiratory chain: oximes and pyrrolines isolated from Penicillium brevicompactum and synthetic analogues., 53 (21): [PMID:16218678] [10.1021/jf058075f] |
Source
Source(1):