| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5207245
Max Phase: Preclinical
Molecular Formula: C24H26F2N4O3
Molecular Weight: 456.49
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@@H]2CCCN(C(=O)OC)C2)c(F)c1
Standard InChI: InChI=1S/C24H26F2N4O3/c1-14-6-8-30-19(10-15-5-4-7-29(13-15)24(32)33-3)22(28-20(30)9-14)21-17(25)11-16(12-18(21)26)23(31)27-2/h6,8-9,11-12,15H,4-5,7,10,13H2,1-3H3,(H,27,31)/t15-/m0/s1
Standard InChI Key: HHJIZLMOCIYWJF-HNNXBMFYSA-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: 456.49 | Molecular Weight (Monoisotopic): 456.1973 | AlogP: 3.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.47 | CX Basic pKa: 4.98 | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.64 | Np Likeness Score: -1.41 |
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):