| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4864285
Max Phase: Preclinical
Molecular Formula: C17H14N2O6S
Molecular Weight: 374.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(C(=O)O)cc1
Standard InChI: InChI=1S/C17H14N2O6S/c18-26(24,25)13-5-6-14-12(7-13)8-15(17(22)23)19(14)9-10-1-3-11(4-2-10)16(20)21/h1-8H,9H2,(H,20,21)(H,22,23)(H2,18,24,25)
Standard InChI Key: ZMRNCSPUPAJXEW-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: 374.37 | Molecular Weight (Monoisotopic): 374.0573 | AlogP: 1.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 139.69 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.30 | CX Basic pKa: | CX LogP: 1.86 | CX LogD: -4.61 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: -1.31 |
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):