| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4873114
Max Phase: Preclinical
Molecular Formula: C16H12N2O4
Molecular Weight: 296.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12
Standard InChI: InChI=1S/C16H12N2O4/c19-16(20)14-10-17(9-11-4-2-1-3-5-11)15-7-6-12(18(21)22)8-13(14)15/h1-8,10H,9H2,(H,19,20)
Standard InChI Key: KYQUQPGKVRWOAN-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: 296.28 | Molecular Weight (Monoisotopic): 296.0797 | AlogP: 3.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.37 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.45 | CX Basic pKa: | CX LogP: 3.62 | CX LogD: 0.23 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -1.36 |
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):