| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4869102
Max Phase: Preclinical
Molecular Formula: C17H12N2O6
Molecular Weight: 340.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(Cn2cc(C(=O)O)c3cc([N+](=O)[O-])ccc32)cc1
Standard InChI: InChI=1S/C17H12N2O6/c20-16(21)11-3-1-10(2-4-11)8-18-9-14(17(22)23)13-7-12(19(24)25)5-6-15(13)18/h1-7,9H,8H2,(H,20,21)(H,22,23)
Standard InChI Key: FJNGZYNPCBVTJM-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: 340.29 | Molecular Weight (Monoisotopic): 340.0695 | AlogP: 2.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 122.67 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.37 | CX Basic pKa: | CX LogP: 3.28 | CX LogD: -3.17 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.54 | 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):