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5-Chloro-2-(4-(octahydroisoquinolin-2(1H)-yl)butyl)benzo[d]thiazole hydrochloride ID: ALA3941795
Chembl Id: CHEMBL3941795
PubChem CID: 134146194
Max Phase: Preclinical
Molecular Formula: C20H28Cl2N2S
Molecular Weight: 362.97
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cl.Clc1ccc2sc(CCCCN3CCC4CCCCC4C3)nc2c1
Standard InChI: InChI=1S/C20H27ClN2S.ClH/c21-17-8-9-19-18(13-17)22-20(24-19)7-3-4-11-23-12-10-15-5-1-2-6-16(15)14-23;/h8-9,13,15-16H,1-7,10-12,14H2;1H
Standard InChI Key: LLHIQLAPTLWBMG-UHFFFAOYSA-N
Associated Targets(Human) 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
Calculated Properties Molecular Weight: 362.97Molecular Weight (Monoisotopic): 362.1583AlogP: 5.78#Rotatable Bonds: 5Polar Surface Area: 16.13Molecular Species: BASEHBA: 3HBD: ┄#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 9.44CX LogP: 5.63CX LogD: 3.60Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.63Np Likeness Score: -1.68
References 1. Ofori E, Zhu XY, Etukala JR, Bricker BA, Ablordeppey SY.. (2016) Synthesis and evaluation of the structural elements in alkylated tetrahydroisoquinolines for binding to CNS receptors., 24 (22): [PMID:27717652 ] [10.1016/j.bmc.2016.09.019 ]
