| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208028
Max Phase: Preclinical
Molecular Formula: C18H16ClF3N6O
Molecular Weight: 424.81
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2[nH]ncc2c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
Standard InChI: InChI=1S/C18H16ClF3N6O/c19-14-8-12(18(20,21)22)10-23-16(14)27-3-5-28(6-4-27)17(29)25-13-1-2-15-11(7-13)9-24-26-15/h1-2,7-10H,3-6H2,(H,24,26)(H,25,29)
Standard InChI Key: KLNZCFJTPHITKY-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: 424.81 | Molecular Weight (Monoisotopic): 424.1026 | AlogP: 3.98 | #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: 12.11 | CX Basic pKa: 3.53 | CX LogP: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: -2.45 |
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):