ID: ALA3273724
Chembl Id: CHEMBL3273724
PubChem CID: 90678291
Max Phase: Preclinical
Molecular Formula: C28H43ClN2O2S
Molecular Weight: 470.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)N(CCOc1ccc2sc3ccc(OCCN(C(C)C)C(C)C)cc3c2c1)C(C)C.Cl
Standard InChI: InChI=1S/C28H42N2O2S.ClH/c1-19(2)29(20(3)4)13-15-31-23-9-11-27-25(17-23)26-18-24(10-12-28(26)33-27)32-16-14-30(21(5)6)22(7)8;/h9-12,17-22H,13-16H2,1-8H3;1H
Standard InChI Key: XIKALCPGWKMXMZ-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: 470.72 | Molecular Weight (Monoisotopic): 470.2967 | AlogP: 7.05 | #Rotatable Bonds: 12 |
| 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: 10.18 | CX LogP: 6.76 | CX LogD: 1.87 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: -0.75 |
| 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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