| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4866302
Max Phase: Preclinical
Molecular Formula: C30H26N2O2
Molecular Weight: 446.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cn(Cc2ccccc2)c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc12
Standard InChI: InChI=1S/C30H26N2O2/c33-30(34)28-22-32(21-25-14-8-3-9-15-25)29-17-16-26(18-27(28)29)31(19-23-10-4-1-5-11-23)20-24-12-6-2-7-13-24/h1-18,22H,19-21H2,(H,33,34)
Standard InChI Key: QFLTUFAPARRPEC-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: 446.55 | Molecular Weight (Monoisotopic): 446.1994 | AlogP: 6.59 | #Rotatable Bonds: 8 |
| Polar Surface Area: 45.47 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.61 | CX Basic pKa: 2.31 | CX LogP: 7.04 | CX LogD: 3.88 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.29 | Np Likeness Score: -0.83 |
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):