| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5180532
Max Phase: Preclinical
Molecular Formula: C22H17ClN4O2S
Molecular Weight: 436.92
Associated Items:
Representations
Canonical SMILES: CC(=O)N(c1ccc2ncsc2c1)c1cc(NC(=O)Cc2ccccc2Cl)ccn1
Standard InChI: InChI=1S/C22H17ClN4O2S/c1-14(28)27(17-6-7-19-20(12-17)30-13-25-19)21-11-16(8-9-24-21)26-22(29)10-15-4-2-3-5-18(15)23/h2-9,11-13H,10H2,1H3,(H,24,26,29)
Standard InChI Key: DKFJSNVNVRGJCK-UHFFFAOYSA-N
Associated Targets(Human)
P2X purinoceptor 4 516 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: 436.92 | Molecular Weight (Monoisotopic): 436.0761 | AlogP: 5.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.17 | CX Basic pKa: 2.70 | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.47 | Np Likeness Score: -1.96 |
References
| 1. Sabnis RW.. (2022) Substituted N-Heteroaryl-N-Pyridinylacetamides as P2X4 Modulators for Treating Pain., 13 (5.0): [PMID:35586428] [10.1021/acsmedchemlett.2c00151] |
Source
Source(1):