| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4855637
Max Phase: Preclinical
Molecular Formula: C19H20N2O4S
Molecular Weight: 372.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cc2cc(S(N)(=O)=O)ccc2n1CCc1ccccc1
Standard InChI: InChI=1S/C19H20N2O4S/c1-2-25-19(22)18-13-15-12-16(26(20,23)24)8-9-17(15)21(18)11-10-14-6-4-3-5-7-14/h3-9,12-13H,2,10-11H2,1H3,(H2,20,23,24)
Standard InChI Key: PUCBAFJGGSMHCO-UHFFFAOYSA-N
Associated Targets(non-human)
Pannexin-1 37 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 372.45 | Molecular Weight (Monoisotopic): 372.1144 | AlogP: 2.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.12 | CX Basic pKa: | CX LogP: 3.20 | CX LogD: 3.19 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: -1.49 |
References
| 1. Crocetti L, Guerrini G, Puglioli S, Giovannoni MP, Di Cesare Mannelli L, Lucarini E, Ghelardini C, Wang J, Dahl G.. (2021) Design and synthesis of the first indole-based blockers of Panx-1 channel., 223 [PMID:34174741] [10.1016/j.ejmech.2021.113650] |
Source
Source(1):