| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3273728
Max Phase: Preclinical
Molecular Formula: C24H35ClN2O2S
Molecular Weight: 414.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(COc1ccc2sc3ccc(OCC(C)CN(C)C)cc3c2c1)CN(C)C.Cl
Standard InChI: InChI=1S/C24H34N2O2S.ClH/c1-17(13-25(3)4)15-27-19-7-9-23-21(11-19)22-12-20(8-10-24(22)29-23)28-16-18(2)14-26(5)6;/h7-12,17-18H,13-16H2,1-6H3;1H
Standard InChI Key: JVHGFYMTZPWIIU-UHFFFAOYSA-N
Associated Targets(non-human)
Encephalomyocarditis virus 292 Activities
Molecule Features
| 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 |
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: 414.62 | Molecular Weight (Monoisotopic): 414.2341 | AlogP: 5.21 | #Rotatable Bonds: 10 |
| Polar Surface Area: 24.94 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.80 | CX LogP: 4.75 | CX LogD: 0.58 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -0.69 |
References
| 1. Albrecht WL, Fleming RW, Horgan SW, Mayer GD.. (1977) Bis-basic-substituted polycyclic aromatic compounds. A new class of antiviral agents. 8. Bis-basic derivatives of carbazole, dibenzofuran, and dibenzothiophene., 20 (3): [PMID:191610] [10.1021/jm00213a011] |
Source
Source(1):