| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3274098
Max Phase: Preclinical
Molecular Formula: C32H42N2O2S
Molecular Weight: 518.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCN(CCCC(=O)c2ccc3sc4ccc(C(=O)CCCN5CCC(C)CC5)cc4c3c2)CC1
Standard InChI: InChI=1S/C32H42N2O2S/c1-23-11-17-33(18-12-23)15-3-5-29(35)25-7-9-31-27(21-25)28-22-26(8-10-32(28)37-31)30(36)6-4-16-34-19-13-24(2)14-20-34/h7-10,21-24H,3-6,11-20H2,1-2H3
Standard InChI Key: CFPHEJMWDQVRRM-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: 518.77 | Molecular Weight (Monoisotopic): 518.2967 | AlogP: 7.44 | #Rotatable Bonds: 10 |
| Polar Surface Area: 40.62 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.19 | CX LogP: 6.17 | CX LogD: 3.18 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.26 | Np Likeness Score: -0.71 |
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):