ID: ALA3273730
Chembl Id: CHEMBL3273730
PubChem CID: 90678295
Max Phase: Preclinical
Molecular Formula: C24H31ClN2O2S
Molecular Weight: 410.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCCC(=O)c1ccc2sc3ccc(C(=O)CCCN(C)C)cc3c2c1.Cl
Standard InChI: InChI=1S/C24H30N2O2S.ClH/c1-25(2)13-5-7-21(27)17-9-11-23-19(15-17)20-16-18(10-12-24(20)29-23)22(28)8-6-14-26(3)4;/h9-12,15-16H,5-8,13-14H2,1-4H3;1H
Standard InChI Key: MMJJSZPWNDBCBM-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: 410.58 | Molecular Weight (Monoisotopic): 410.2028 | AlogP: 5.10 | #Rotatable Bonds: 10 |
| Polar Surface Area: 40.62 | 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: 9.35 | CX LogP: 3.89 | CX LogD: 0.59 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: -0.67 |
| 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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