| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5186736
Max Phase: Preclinical
Molecular Formula: C27H21N3O4
Molecular Weight: 451.48
Associated Items:
Representations
Canonical SMILES: Cc1cc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)c(C)n1-c1ccc(C(=O)O)cc1
Standard InChI: InChI=1S/C27H21N3O4/c1-16-13-20(17(2)30(16)21-10-7-19(8-11-21)27(32)33)15-28-29-26(31)25-14-23-22-6-4-3-5-18(22)9-12-24(23)34-25/h3-15H,1-2H3,(H,29,31)(H,32,33)/b28-15+
Standard InChI Key: VEHCJXXXQGBSHB-RWPZCVJISA-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: 451.48 | Molecular Weight (Monoisotopic): 451.1532 | AlogP: 5.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.83 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.65 | CX Basic pKa: 1.48 | CX LogP: 5.05 | CX LogD: 2.36 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.27 | Np Likeness Score: -1.45 |
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):