| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206895
Max Phase: Preclinical
Molecular Formula: C18H19ClN6O
Molecular Weight: 370.84
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2cn[nH]c2c1)N1CCCN(c2ccc(Cl)cn2)CC1
Standard InChI: InChI=1S/C18H19ClN6O/c19-14-3-5-17(20-12-14)24-6-1-7-25(9-8-24)18(26)22-15-4-2-13-11-21-23-16(13)10-15/h2-5,10-12H,1,6-9H2,(H,21,23)(H,22,26)
Standard InChI Key: IMSHIYIOTKUUFE-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: 3.36 | #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: 11.83 | CX Basic pKa: 4.42 | CX LogP: 2.43 | CX LogD: 2.43 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -2.87 |
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):