| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3273723
Max Phase: Preclinical
Molecular Formula: C28H38N2O6S
Molecular Weight: 414.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCOc1ccc2sc3ccc(OCCN(CC)CC)cc3c2c1.O=C(O)/C=C/C(=O)O
Standard InChI: InChI=1S/C24H34N2O2S.C4H4O4/c1-5-25(6-2)13-15-27-19-9-11-23-21(17-19)22-18-20(10-12-24(22)29-23)28-16-14-26(7-3)8-4;5-3(6)1-2-4(7)8/h9-12,17-18H,5-8,13-16H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
Standard InChI Key: QWRVTULOWRIAJD-WLHGVMLRSA-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: 5.50 | #Rotatable Bonds: 12 |
| 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: 9.62 | CX LogP: 5.09 | CX LogD: 1.28 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: -0.94 |
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):