ID: ALA119300
Chembl Id: CHEMBL119300
PubChem CID: 10010943
Max Phase: Preclinical
Molecular Formula: C42H50N6+2
Molecular Weight: 638.90
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc2c(NCc3ccccc3)cc[n+](CCCCCCCCCC[n+]3ccc(NCc4ccccc4)c4ccc(N)cc43)c2c1
Standard InChI: InChI=1S/C42H48N6/c43-35-19-21-37-39(45-31-33-15-9-7-10-16-33)23-27-47(41(37)29-35)25-13-5-3-1-2-4-6-14-26-48-28-24-40(38-22-20-36(44)30-42(38)48)46-32-34-17-11-8-12-18-34/h7-12,15-24,27-30H,1-6,13-14,25-26,31-32H2,(H4,43,44,45,46)/p+2
Standard InChI Key: XGTJACIIAXGPCO-UHFFFAOYSA-P
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 638.90 | Molecular Weight (Monoisotopic): 638.4086 | AlogP: 8.78 | #Rotatable Bonds: 17 |
| Polar Surface Area: 83.86 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.80 | CX LogP: -0.53 | CX LogD: -0.53 |
| Aromatic Rings: 6 | Heavy Atoms: 48 | QED Weighted: 0.05 | Np Likeness Score: -0.15 |
| 1. Galanakis D, Calder JA, Ganellin CR, Owen CS, Dunn PM.. (1995) Synthesis and quantitative structure-activity relationships of dequalinium analogues as K+ channel blockers: investigation into the role of the substituent at position 4 of the quinoline ring., 38 (18): [PMID:7658440] [10.1021/jm00018a013] |
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