| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196092
Max Phase: Preclinical
Molecular Formula: C28H35NO4S
Molecular Weight: 481.66
Associated Items:
Representations
Canonical SMILES: CCCCCCCCOC(=O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)[C@@H](C)c1ccccc1
Standard InChI: InChI=1S/C28H35NO4S/c1-3-4-5-6-7-13-20-33-28(30)27(22(2)23-14-9-8-10-15-23)29-34(31,32)26-19-18-24-16-11-12-17-25(24)21-26/h8-12,14-19,21-22,27,29H,3-7,13,20H2,1-2H3/t22-,27+/m0/s1
Standard InChI Key: CFMKDCIGAAMXLK-WXVAWEFUSA-N
Associated Targets(Human)
P2X purinoceptor 3 1991 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: 481.66 | Molecular Weight (Monoisotopic): 481.2287 | AlogP: 6.19 | #Rotatable Bonds: 13 |
| Polar Surface Area: 72.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.03 | CX Basic pKa: | CX LogP: 7.11 | CX LogD: 7.11 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.23 | Np Likeness Score: -0.65 |
References
| 1. Kang KM, Lee I, Nam H, Kim YC.. (2022) AI-based prediction of new binding site and virtual screening for the discovery of novel P2X3 receptor antagonists., 240 [PMID:35849939] [10.1016/j.ejmech.2022.114556] |
Source
Source(1):