| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3273717
Max Phase: Preclinical
Molecular Formula: C28H39ClN2O4S
Molecular Weight: 498.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCCOC(=O)c1ccc2sc3ccc(C(=O)OCCCN(CC)CC)cc3c2c1.Cl
Standard InChI: InChI=1S/C28H38N2O4S.ClH/c1-5-29(6-2)15-9-17-33-27(31)21-11-13-25-23(19-21)24-20-22(12-14-26(24)35-25)28(32)34-18-10-16-30(7-3)8-4;/h11-14,19-20H,5-10,15-18H2,1-4H3;1H
Standard InChI Key: OGDCSMWPWMKOLJ-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: 498.69 | Molecular Weight (Monoisotopic): 498.2552 | AlogP: 5.83 | #Rotatable Bonds: 14 |
| Polar Surface Area: 59.08 | Molecular Species: BASE | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.31 | CX LogP: 5.54 | CX LogD: 0.43 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.21 | Np Likeness Score: -0.72 |
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):