| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198308
Max Phase: Preclinical
Molecular Formula: C18H25N5O
Molecular Weight: 327.43
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2cn[nH]c2c1)N1CCNCC1C1CCCCC1
Standard InChI: InChI=1S/C18H25N5O/c24-18(21-15-7-6-14-11-20-22-16(14)10-15)23-9-8-19-12-17(23)13-4-2-1-3-5-13/h6-7,10-11,13,17,19H,1-5,8-9,12H2,(H,20,22)(H,21,24)
Standard InChI Key: VGNGUOQMWUSJTN-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: 327.43 | Molecular Weight (Monoisotopic): 327.2059 | AlogP: 2.95 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.82 | CX Basic pKa: 7.95 | CX LogP: 2.29 | CX LogD: 1.63 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -1.54 |
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):