| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4867241
Max Phase: Preclinical
Molecular Formula: C20H20N2O4
Molecular Weight: 352.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cn(CCCCCc2ccccc2)c2ccc([N+](=O)[O-])cc12
Standard InChI: InChI=1S/C20H20N2O4/c23-20(24)18-14-21(19-11-10-16(22(25)26)13-17(18)19)12-6-2-5-9-15-7-3-1-4-8-15/h1,3-4,7-8,10-11,13-14H,2,5-6,9,12H2,(H,23,24)
Standard InChI Key: YVQUGUWVCLYMJH-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: 352.39 | Molecular Weight (Monoisotopic): 352.1423 | AlogP: 4.66 | #Rotatable Bonds: 8 |
| 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: 5.24 | CX LogD: 1.85 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.36 | Np Likeness Score: -1.07 |
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):