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Methyl 6-[(5-(ethylsulfanyl)-[1,3,4]-oxadiazol-2-yl)-methoxy]benzothiazole-2-carbamate ID: ALA4279718
Chembl Id: CHEMBL4279718
PubChem CID: 145981678
Max Phase: Preclinical
Molecular Formula: C14H14N4O4S2
Molecular Weight: 366.42
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCSc1nnc(COc2ccc3nc(NC(=O)OC)sc3c2)o1
Standard InChI: InChI=1S/C14H14N4O4S2/c1-3-23-14-18-17-11(22-14)7-21-8-4-5-9-10(6-8)24-12(15-9)16-13(19)20-2/h4-6H,3,7H2,1-2H3,(H,15,16,19)
Standard InChI Key: ADURDDVWUDZANO-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
Calculated Properties Molecular Weight: 366.42Molecular Weight (Monoisotopic): 366.0456AlogP: 3.55#Rotatable Bonds: 6Polar Surface Area: 99.37Molecular Species: NEUTRALHBA: 9HBD: 1#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.11CX Basic pKa: 1.35CX LogP: 2.84CX LogD: 2.84Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.66Np Likeness Score: -2.84
References 1. Omar AMME, Aboulwafa OM, Issa DAE, El-Shoukrofy MSM, Amr ME, El-Ashmawy IM.. (2017) Design, facile synthesis and anthelmintic activity of new O -substituted 6-methoxybenzothiazole-2-carbamates. Part II., 8 (7): [PMID:30108855 ] [10.1039/C7MD00140A ]