| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3273721
Max Phase: Preclinical
Molecular Formula: C33H49ClN2O4S
Molecular Weight: 568.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCCCC(C)(C)COC(=O)c1ccc2c(c1)sc1ccc(C(=O)OCC(C)(C)CCCN(C)C)cc12.Cl
Standard InChI: InChI=1S/C33H48N2O4S.ClH/c1-32(2,16-9-10-18-34(5)6)22-39-31(37)25-12-14-26-27-20-24(13-15-28(27)40-29(26)21-25)30(36)38-23-33(3,4)17-11-19-35(7)8;/h12-15,20-21H,9-11,16-19,22-23H2,1-8H3;1H
Standard InChI Key: RAVXDCFFSUZILA-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: 568.82 | Molecular Weight (Monoisotopic): 568.3335 | AlogP: 7.49 | #Rotatable Bonds: 15 |
| Polar Surface Area: 59.08 | Molecular Species: BASE | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.09 | CX LogP: 7.96 | CX LogD: 3.24 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.14 | Np Likeness Score: -0.40 |
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):