| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3273731
Max Phase: Preclinical
Molecular Formula: C30H38N2O2S
Molecular Weight: 490.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCN1CCCCC1)c1ccc2c(c1)sc1ccc(C(=O)CCCN3CCCCC3)cc12
Standard InChI: InChI=1S/C30H38N2O2S/c33-27(9-7-19-31-15-3-1-4-16-31)23-12-14-29-26(21-23)25-13-11-24(22-30(25)35-29)28(34)10-8-20-32-17-5-2-6-18-32/h11-14,21-22H,1-10,15-20H2
Standard InChI Key: OYRFMBWRNOFSGO-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: 490.71 | Molecular Weight (Monoisotopic): 490.2654 | AlogP: 6.95 | #Rotatable Bonds: 10 |
| Polar Surface Area: 40.62 | 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: 9.02 | CX LogP: 5.60 | CX LogD: 2.92 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.29 | 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):