| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4875073
Max Phase: Preclinical
Molecular Formula: C19H18N2O4
Molecular Weight: 338.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc2cc([N+](=O)[O-])ccc2n1CCCCc1ccccc1
Standard InChI: InChI=1S/C19H18N2O4/c22-19(23)18-13-15-12-16(21(24)25)9-10-17(15)20(18)11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-10,12-13H,4-5,8,11H2,(H,22,23)
Standard InChI Key: ZXOLYBWEKRAABC-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: 338.36 | Molecular Weight (Monoisotopic): 338.1267 | AlogP: 4.27 | #Rotatable Bonds: 7 |
| 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: 3.36 | CX Basic pKa: | CX LogP: 4.72 | CX LogD: 1.30 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.40 | Np Likeness Score: -1.13 |
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):