ID: ALA3273725
Chembl Id: CHEMBL3273725
PubChem CID: 90678292
Max Phase: Preclinical
Molecular Formula: C26H35ClN2O2S
Molecular Weight: 438.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.c1cc2sc3ccc(OCCN4CCCCC4)cc3c2cc1OCCN1CCCCC1
Standard InChI: InChI=1S/C26H34N2O2S.ClH/c1-3-11-27(12-4-1)15-17-29-21-7-9-25-23(19-21)24-20-22(8-10-26(24)31-25)30-18-16-28-13-5-2-6-14-28;/h7-10,19-20H,1-6,11-18H2;1H
Standard InChI Key: WCTUMGGYUMMHKF-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: 438.64 | Molecular Weight (Monoisotopic): 438.2341 | AlogP: 5.78 | #Rotatable Bonds: 8 |
| 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: 9.18 | CX LogP: 5.37 | CX LogD: 2.39 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -0.88 |
| 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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