| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3274099
Max Phase: Preclinical
Molecular Formula: C28H35ClN2O4S
Molecular Weight: 494.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(CCCN1CCOCC1)c1ccc2c(c1)sc1ccc(C(=O)CCCN3CCOCC3)cc12
Standard InChI: InChI=1S/C28H34N2O4S.ClH/c31-25(3-1-9-29-11-15-33-16-12-29)21-6-8-27-24(19-21)23-7-5-22(20-28(23)35-27)26(32)4-2-10-30-13-17-34-18-14-30;/h5-8,19-20H,1-4,9-18H2;1H
Standard InChI Key: JGKLVHRLZAUYEG-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: 494.66 | Molecular Weight (Monoisotopic): 494.2239 | AlogP: 4.64 | #Rotatable Bonds: 10 |
| Polar Surface Area: 59.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.83 | CX LogP: 3.46 | CX LogD: 3.35 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.38 | Np Likeness Score: -0.95 |
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):