| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203820
Max Phase: Preclinical
Molecular Formula: C20H20Cl2N4O
Molecular Weight: 403.31
Associated Items:
Representations
Canonical SMILES: Cn1ncc2ccc(NC(=O)N3CCC(c4cccc(Cl)c4Cl)CC3)cc21
Standard InChI: InChI=1S/C20H20Cl2N4O/c1-25-18-11-15(6-5-14(18)12-23-25)24-20(27)26-9-7-13(8-10-26)16-3-2-4-17(21)19(16)22/h2-6,11-13H,7-10H2,1H3,(H,24,27)
Standard InChI Key: CPDMNFNBDGNROD-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: 403.31 | Molecular Weight (Monoisotopic): 402.1014 | AlogP: 5.29 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.16 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.99 | CX Basic pKa: 1.23 | CX LogP: 4.25 | CX LogD: 4.25 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.63 | Np Likeness Score: -1.85 |
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):