| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199426
Max Phase: Preclinical
Molecular Formula: C24H22Cl2N6O3
Molecular Weight: 513.39
Associated Items:
Representations
Canonical SMILES: O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c2c(N3CCOCC3)nc(Cl)nc21)Nc1ccccc1
Standard InChI: InChI=1S/C24H22Cl2N6O3/c25-17-8-6-16(7-9-17)14-31-20-21(30-10-12-35-13-11-30)28-23(26)29-22(20)32(24(31)34)15-19(33)27-18-4-2-1-3-5-18/h1-9H,10-15H2,(H,27,33)
Standard InChI Key: ULOOZIZLBNRNAM-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: 513.39 | Molecular Weight (Monoisotopic): 512.1130 | AlogP: 3.42 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.28 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.19 | CX Basic pKa: 0.36 | CX LogP: 4.54 | CX LogD: 4.54 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.40 | Np Likeness Score: -1.81 |
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):