| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5194597
Max Phase: Preclinical
Molecular Formula: C21H15Cl2N3O3
Molecular Weight: 428.28
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc1Cl
Standard InChI: InChI=1S/C21H15Cl2N3O3/c1-2-28-17-8-5-12(10-16(17)23)20(27)25-13-6-7-15(22)14(11-13)21-26-19-18(29-21)4-3-9-24-19/h3-11H,2H2,1H3,(H,25,27)
Standard InChI Key: OMNWSABIUCCXNY-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: 428.28 | Molecular Weight (Monoisotopic): 427.0490 | AlogP: 5.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.60 | CX LogP: 4.95 | CX LogD: 4.95 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: -1.94 |
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):