| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4248188
Max Phase: Preclinical
Molecular Formula: C28H49NO3
Molecular Weight: 447.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
Standard InChI: InChI=1S/C28H49NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(31)29-24-25-21-22-26(30)27(23-25)32-2/h21-23,30H,3-20,24H2,1-2H3,(H,29,31)
Standard InChI Key: RKECNYHTLUSAMC-UHFFFAOYSA-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: 447.70 | Molecular Weight (Monoisotopic): 447.3712 | AlogP: 8.06 | #Rotatable Bonds: 21 |
| Polar Surface Area: 58.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.93 | CX Basic pKa: | CX LogP: 8.71 | CX LogD: 8.71 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.19 | Np Likeness Score: -0.05 |
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):