ID: ALA3273727
Chembl Id: CHEMBL3273727
PubChem CID: 54607519
Max Phase: Preclinical
Molecular Formula: C28H39ClN2O2S
Molecular Weight: 466.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.c1cc2sc3ccc(OCCCN4CCCCC4)cc3c2cc1OCCCN1CCCCC1
Standard InChI: InChI=1S/C28H38N2O2S.ClH/c1-3-13-29(14-4-1)17-7-19-31-23-9-11-27-25(21-23)26-22-24(10-12-28(26)33-27)32-20-8-18-30-15-5-2-6-16-30;/h9-12,21-22H,1-8,13-20H2;1H
Standard InChI Key: YRUDBDFDYNBTID-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: 466.69 | Molecular Weight (Monoisotopic): 466.2654 | AlogP: 6.56 | #Rotatable Bonds: 10 |
| Polar Surface Area: 24.94 | 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: 9.52 | CX LogP: 5.49 | CX LogD: 1.86 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.32 | 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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