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ID: ALA3273729
Max Phase: Preclinical
Molecular Formula: C20H23ClN2O2S
Molecular Weight: 354.48
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CN(C)CC(=O)c1ccc2sc3ccc(C(=O)CN(C)C)cc3c2c1.Cl
Standard InChI: InChI=1S/C20H22N2O2S.ClH/c1-21(2)11-17(23)13-5-7-19-15(9-13)16-10-14(6-8-20(16)25-19)18(24)12-22(3)4;/h5-10H,11-12H2,1-4H3;1H
Standard InChI Key: IWMJIKPVYIHDIB-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 354.48Molecular Weight (Monoisotopic): 354.1402AlogP: 3.54#Rotatable Bonds: 6Polar Surface Area: 40.62Molecular Species: NEUTRALHBA: 5HBD: 0#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 6.09CX LogP: 2.84CX LogD: 2.82Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.63Np Likeness Score: -0.78
References 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 ]
