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3-(2-amino-6-methyl-pyridin-3-ylmethyl)-4-ethyl-5-(2-hydroxy-ethyl)-thiazol-3-ium ID: ALA255541
Chembl Id: CHEMBL255541
PubChem CID: 44453550
Max Phase: Preclinical
Molecular Formula: C14H20N3OS+
Molecular Weight: 278.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCc1c(CCO)sc[n+]1Cc1ccc(C)nc1N
Standard InChI: InChI=1S/C14H20N3OS/c1-3-12-13(6-7-18)19-9-17(12)8-11-5-4-10(2)16-14(11)15/h4-5,9,18H,3,6-8H2,1-2H3,(H2,15,16)/q+1
Standard InChI Key: DEHYNJIMUYEFER-UHFFFAOYSA-N
Associated Targets(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: 278.40Molecular Weight (Monoisotopic): 278.1322AlogP: 1.47#Rotatable Bonds: 5Polar Surface Area: 63.02Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 7.17CX LogP: -1.98CX LogD: -2.17Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.81Np Likeness Score: -0.17
References 1. Thomas AA, Le Huerou Y, De Meese J, Gunawardana I, Kaplan T, Romoff TT, Gonzales SS, Condroski K, Boyd SA, Ballard J, Bernat B, DeWolf W, Han M, Lee P, Lemieux C, Pedersen R, Pheneger J, Poch G, Smith D, Sullivan F, Weiler S, Wright SK, Lin J, Brandhuber B, Vigers G.. (2008) Synthesis, in vitro and in vivo activity of thiamine antagonist transketolase inhibitors., 18 (6): [PMID:18267359 ] [10.1016/j.bmcl.2007.11.101 ]