| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206060
Max Phase: Preclinical
Molecular Formula: C18H17F3N6O
Molecular Weight: 390.37
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc2[nH]ncc12)N1CCN(c2ncccc2C(F)(F)F)CC1
Standard InChI: InChI=1S/C18H17F3N6O/c19-18(20,21)13-3-2-6-22-16(13)26-7-9-27(10-8-26)17(28)24-14-4-1-5-15-12(14)11-23-25-15/h1-6,11H,7-10H2,(H,23,25)(H,24,28)
Standard InChI Key: GJDLAURDCWYGCS-UHFFFAOYSA-N
Associated Targets(Human)
Vanilloid receptor 8273 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 390.37 | Molecular Weight (Monoisotopic): 390.1416 | AlogP: 3.33 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.84 | CX Basic pKa: 5.47 | CX LogP: 2.64 | CX LogD: 2.64 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -2.25 |
References
| 1. Liang Q, Qiao Z, Zhou Q, Xue D, Wang K, Shao L.. (2022) Discovery of Potent and Selective Transient Receptor Potential Vanilloid 1 (TRPV1) Agonists with Analgesic Effects In Vivo Based on the Functional Conversion Induced by Altering the Orientation of the Indazole Core., 65 (17.0): [PMID:36008373] [10.1021/acs.jmedchem.2c00469] |
Source
Source(1):