| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269863
Max Phase: Preclinical
Molecular Formula: C15H23NO2
Molecular Weight: 249.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C/CCCCC(=O)C(C)C(=O)N1C=CCC1
Standard InChI: InChI=1S/C15H23NO2/c1-3-4-5-6-7-10-14(17)13(2)15(18)16-11-8-9-12-16/h3-4,8,11,13H,5-7,9-10,12H2,1-2H3/b4-3+
Standard InChI Key: JGNMZTXDOHXIJQ-ONEGZZNKSA-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: 249.35 | Molecular Weight (Monoisotopic): 249.1729 | AlogP: 3.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 37.38 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.83 | CX Basic pKa: | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.39 | Np Likeness Score: 1.30 |
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):