| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3273719
Max Phase: Preclinical
Molecular Formula: C40H63ClN2O4S
Molecular Weight: 667.01
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCN(CCCOC(=O)c1ccc2c(c1)sc1ccc(C(=O)OCCCN(CCC(C)C)CCC(C)C)cc12)CCC(C)C.Cl
Standard InChI: InChI=1S/C40H62N2O4S.ClH/c1-29(2)15-21-41(22-16-30(3)4)19-9-25-45-39(43)33-12-14-37-36(27-33)35-13-11-34(28-38(35)47-37)40(44)46-26-10-20-42(23-17-31(5)6)24-18-32(7)8;/h11-14,27-32H,9-10,15-26H2,1-8H3;1H
Standard InChI Key: OUDISWOEBJCJQR-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: 667.01 | Molecular Weight (Monoisotopic): 666.4430 | AlogP: 9.94 | #Rotatable Bonds: 22 |
| 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: 10.93 | CX LogP: 10.55 | CX LogD: 4.46 |
| Aromatic Rings: 3 | Heavy Atoms: 47 | QED Weighted: 0.08 | Np Likeness Score: -0.55 |
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):