ID: ALA3273722
Chembl Id: CHEMBL3273722
PubChem CID: 90678289
Max Phase: Preclinical
Molecular Formula: C20H27ClN2O2S
Molecular Weight: 358.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCOc1ccc2sc3ccc(OCCN(C)C)cc3c2c1.Cl
Standard InChI: InChI=1S/C20H26N2O2S.ClH/c1-21(2)9-11-23-15-5-7-19-17(13-15)18-14-16(6-8-20(18)25-19)24-12-10-22(3)4;/h5-8,13-14H,9-12H2,1-4H3;1H
Standard InChI Key: GMDMCYVLJPHYFS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 358.51 | Molecular Weight (Monoisotopic): 358.1715 | AlogP: 3.94 | #Rotatable Bonds: 8 |
| Polar Surface Area: 24.94 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.07 | CX LogP: 3.67 | CX LogD: 0.90 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -0.86 |
| 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] |
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