| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3273720
Max Phase: Preclinical
Molecular Formula: C30H39ClN2O4S
Molecular Weight: 522.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(OCCCN1CCCCC1)c1ccc2c(c1)sc1ccc(C(=O)OCCCN3CCCCC3)cc12
Standard InChI: InChI=1S/C30H38N2O4S.ClH/c33-29(35-19-7-17-31-13-3-1-4-14-31)23-10-12-27-26(21-23)25-11-9-24(22-28(25)37-27)30(34)36-20-8-18-32-15-5-2-6-16-32;/h9-12,21-22H,1-8,13-20H2;1H
Standard InChI Key: WDLUWFGJLXGLQP-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: 522.71 | Molecular Weight (Monoisotopic): 522.2552 | AlogP: 6.12 | #Rotatable Bonds: 10 |
| 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: 9.65 | CX LogP: 5.81 | CX LogD: 1.92 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.24 | Np Likeness Score: -0.82 |
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):