| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197804
Max Phase: Preclinical
Molecular Formula: C18H20N6O2
Molecular Weight: 352.40
Associated Items:
Representations
Canonical SMILES: COc1cccnc1N1CCN(C(=O)Nc2ccc3[nH]ncc3c2)CC1
Standard InChI: InChI=1S/C18H20N6O2/c1-26-16-3-2-6-19-17(16)23-7-9-24(10-8-23)18(25)21-14-4-5-15-13(11-14)12-20-22-15/h2-6,11-12H,7-10H2,1H3,(H,20,22)(H,21,25)
Standard InChI Key: WKJSHCCODMHNMT-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: 352.40 | Molecular Weight (Monoisotopic): 352.1648 | AlogP: 2.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.11 | CX Basic pKa: 6.16 | CX LogP: 1.61 | CX LogD: 1.58 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -2.00 |
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):