| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4870692
Max Phase: Preclinical
Molecular Formula: C25H24N2O4S
Molecular Weight: 448.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc2cc(S(=O)(=O)NCCc3ccccc3)ccc2n1CCc1ccccc1
Standard InChI: InChI=1S/C25H24N2O4S/c28-25(29)24-18-21-17-22(32(30,31)26-15-13-19-7-3-1-4-8-19)11-12-23(21)27(24)16-14-20-9-5-2-6-10-20/h1-12,17-18,26H,13-16H2,(H,28,29)
Standard InChI Key: HKPHBNKCYUTESL-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: 448.54 | Molecular Weight (Monoisotopic): 448.1457 | AlogP: 4.10 | #Rotatable Bonds: 9 |
| Polar Surface Area: 88.40 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.37 | CX Basic pKa: | CX LogP: 4.73 | CX LogD: 1.32 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -1.22 |
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):