| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5192824
Max Phase: Preclinical
Molecular Formula: C26H34N2O3
Molecular Weight: 422.57
Associated Items:
Representations
Canonical SMILES: CCCCC(=O)Oc1ccc2c(c1)CNC(C(C)C)C(=O)N2CCc1ccc(C)cc1
Standard InChI: InChI=1S/C26H34N2O3/c1-5-6-7-24(29)31-22-12-13-23-21(16-22)17-27-25(18(2)3)26(30)28(23)15-14-20-10-8-19(4)9-11-20/h8-13,16,18,25,27H,5-7,14-15,17H2,1-4H3
Standard InChI Key: RVLUARZXTCHTGG-UHFFFAOYSA-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: 422.57 | Molecular Weight (Monoisotopic): 422.2569 | AlogP: 4.79 | #Rotatable Bonds: 8 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.80 | CX LogP: 5.51 | CX LogD: 5.42 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -0.25 |
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):