| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4247440
Max Phase: Preclinical
Molecular Formula: C18H35NO2
Molecular Weight: 297.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCC/C=C\CCCCCCCC(=O)NCCO
Standard InChI: InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h7-8,20H,2-6,9-17H2,1H3,(H,19,21)/b8-7-
Standard InChI Key: WFRLANWAASSSFV-FPLPWBNLSA-N
Associated Targets(non-human)
Transient receptor potential cation channel subfamily V member 2 148 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: 297.48 | Molecular Weight (Monoisotopic): 297.2668 | AlogP: 4.35 | #Rotatable Bonds: 15 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.62 | CX LogD: 4.62 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.35 | Np Likeness Score: 0.41 |
References
| 1. Schiano Moriello A, López Chinarro S, Novo Fernández O, Eras J, Amodeo P, Canela-Garayoa R, Vitale RM, Di Marzo V, De Petrocellis L.. (2018) Elongation of the Hydrophobic Chain as a Molecular Switch: Discovery of Capsaicin Derivatives and Endogenous Lipids as Potent Transient Receptor Potential Vanilloid Channel 2 Antagonists., 61 (18): [PMID:30176215] [10.1021/acs.jmedchem.8b00734] |
Source
Source(1):