| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4878755
Max Phase: Preclinical
Molecular Formula: C18H14N2O6
Molecular Weight: 354.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(CCn2cc(C(=O)O)c3cc([N+](=O)[O-])ccc32)cc1
Standard InChI: InChI=1S/C18H14N2O6/c21-17(22)12-3-1-11(2-4-12)7-8-19-10-15(18(23)24)14-9-13(20(25)26)5-6-16(14)19/h1-6,9-10H,7-8H2,(H,21,22)(H,23,24)
Standard InChI Key: JFEWIDZIGUWDAA-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: 354.32 | Molecular Weight (Monoisotopic): 354.0852 | AlogP: 3.19 | #Rotatable Bonds: 6 |
| 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: 3.38 | CX Basic pKa: | CX LogP: 3.56 | CX LogD: -2.85 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: -1.09 |
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):