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

Alternative Forms

  1. Parent:

    ALA4279718

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Associated Targets(non-human)

Paramphistomum (98 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 366.42Molecular Weight (Monoisotopic): 366.0456AlogP: 3.55#Rotatable Bonds: 6
Polar 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: 2.84
Aromatic 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.,  (7): [PMID:30108855] [10.1039/C7MD00140A]

Source