| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3355303
Max Phase: Preclinical
Molecular Formula: C21H31NO2
Molecular Weight: 329.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC/C(C)=C\COC(=O)Nc1ccc(C(C)(C)C)cc1
Standard InChI: InChI=1S/C21H31NO2/c1-16(2)8-7-9-17(3)14-15-24-20(23)22-19-12-10-18(11-13-19)21(4,5)6/h8,10-14H,7,9,15H2,1-6H3,(H,22,23)/b17-14-
Standard InChI Key: UHCLTGIUJYTOSV-VKAVYKQESA-N
Associated Targets(Human)
Vanilloid receptor 8273 Activities
Associated Targets(non-human)
Transient receptor potential cation channel subfamily A member 1 1003 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Transient receptor potential cation channel subfamily M member 8 889 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 329.48 | Molecular Weight (Monoisotopic): 329.2355 | AlogP: 6.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.15 | CX Basic pKa: | CX LogP: 6.40 | CX LogD: 6.40 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: 0.33 |
References
| 1. Ortar G, Schiano Moriello A, Morera E, Nalli M, Di Marzo V, De Petrocellis L.. (2014) Effect of acyclic monoterpene alcohols and their derivatives on TRP channels., 24 (23): [PMID:25455494] [10.1016/j.bmcl.2014.10.012] |
Source
Source(1):