| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198561
Max Phase: Preclinical
Molecular Formula: C18H19ClN6O
Molecular Weight: 370.84
Associated Items:
Representations
Canonical SMILES: Cn1ncc2ccc(NC(=O)N3CCN(c4ccc(Cl)cn4)CC3)cc21
Standard InChI: InChI=1S/C18H19ClN6O/c1-23-16-10-15(4-2-13(16)11-21-23)22-18(26)25-8-6-24(7-9-25)17-5-3-14(19)12-20-17/h2-5,10-12H,6-9H2,1H3,(H,22,26)
Standard InChI Key: NJNAWYLWFUAAIH-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: 370.84 | Molecular Weight (Monoisotopic): 370.1309 | AlogP: 2.98 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.98 | CX Basic pKa: 4.40 | CX LogP: 2.49 | CX LogD: 2.49 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: -2.63 |
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):