| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4860755
Max Phase: Preclinical
Molecular Formula: C32H30N2O4S
Molecular Weight: 538.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc2cc(S(=O)(=O)N(CCc3ccccc3)Cc3ccccc3)ccc2n1CCc1ccccc1
Standard InChI: InChI=1S/C32H30N2O4S/c35-32(36)31-23-28-22-29(16-17-30(28)34(31)21-19-26-12-6-2-7-13-26)39(37,38)33(24-27-14-8-3-9-15-27)20-18-25-10-4-1-5-11-25/h1-17,22-23H,18-21,24H2,(H,35,36)
Standard InChI Key: UXXZRQHBWWPAQZ-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: 538.67 | Molecular Weight (Monoisotopic): 538.1926 | AlogP: 6.02 | #Rotatable Bonds: 11 |
| 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: 6.68 | CX LogD: 3.27 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.22 | Np Likeness Score: -1.20 |
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):