| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4852726
Max Phase: Preclinical
Molecular Formula: C33H26N2O10S
Molecular Weight: 642.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(CN(Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccc3c(c2)cc(C(=O)O)n3Cc2ccc(C(=O)O)cc2)cc1
Standard InChI: InChI=1S/C33H26N2O10S/c36-30(37)23-7-1-20(2-8-23)17-34(18-21-3-9-24(10-4-21)31(38)39)46(44,45)27-13-14-28-26(15-27)16-29(33(42)43)35(28)19-22-5-11-25(12-6-22)32(40)41/h1-16H,17-19H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)
Standard InChI Key: ANCNKCDCTFVWTI-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: 642.64 | Molecular Weight (Monoisotopic): 642.1308 | AlogP: 4.87 | #Rotatable Bonds: 12 |
| Polar Surface Area: 191.51 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.17 | CX Basic pKa: | CX LogP: 5.07 | CX LogD: -7.64 |
| Aromatic Rings: 5 | Heavy Atoms: 46 | QED Weighted: 0.15 | Np Likeness Score: -0.99 |
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):