| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4867259
Max Phase: Preclinical
Molecular Formula: C23H20N2O4S
Molecular Weight: 420.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc2cc(S(=O)(=O)NCc3ccccc3)ccc2n1Cc1ccccc1
Standard InChI: InChI=1S/C23H20N2O4S/c26-23(27)22-14-19-13-20(30(28,29)24-15-17-7-3-1-4-8-17)11-12-21(19)25(22)16-18-9-5-2-6-10-18/h1-14,24H,15-16H2,(H,26,27)
Standard InChI Key: IBQSLLWSVHFSPM-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: 420.49 | Molecular Weight (Monoisotopic): 420.1144 | AlogP: 3.87 | #Rotatable Bonds: 7 |
| 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: 3.36 | CX Basic pKa: | CX LogP: 4.15 | CX LogD: 0.74 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -1.41 |
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):