| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5207045
Max Phase: Preclinical
Molecular Formula: C19H21N5O
Molecular Weight: 335.41
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1N1CCN(C(=O)Nc2ccc3[nH]ncc3c2)CC1
Standard InChI: InChI=1S/C19H21N5O/c1-14-4-2-3-5-18(14)23-8-10-24(11-9-23)19(25)21-16-6-7-17-15(12-16)13-20-22-17/h2-7,12-13H,8-11H2,1H3,(H,20,22)(H,21,25)
Standard InChI Key: VUCWYXVDAVMLSI-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: 335.41 | Molecular Weight (Monoisotopic): 335.1746 | AlogP: 3.23 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.11 | CX Basic pKa: 3.62 | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.76 | Np Likeness Score: -2.23 |
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):