| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4860497
Max Phase: Preclinical
Molecular Formula: C31H28N2O4S
Molecular Weight: 524.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc2cc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2n1CCc1ccccc1
Standard InChI: InChI=1S/C31H28N2O4S/c34-31(35)30-21-27-20-28(16-17-29(27)33(30)19-18-24-10-4-1-5-11-24)38(36,37)32(22-25-12-6-2-7-13-25)23-26-14-8-3-9-15-26/h1-17,20-21H,18-19,22-23H2,(H,34,35)
Standard InChI Key: RFUBGTOUJNVROE-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: 524.64 | Molecular Weight (Monoisotopic): 524.1770 | AlogP: 5.97 | #Rotatable Bonds: 10 |
| Polar Surface Area: 79.61 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.37 | CX Basic pKa: | CX LogP: 6.39 | CX LogD: 2.98 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.24 | Np Likeness Score: -1.15 |
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):