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3-(4-amino-pyridin-3-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-thiazol-3-ium ID: ALA271521
Chembl Id: CHEMBL271521
PubChem CID: 44453190
Max Phase: Preclinical
Molecular Formula: C12H16N3OS+
Molecular Weight: 250.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1c(CCO)sc[n+]1Cc1cnccc1N
Standard InChI: InChI=1S/C12H16N3OS/c1-9-12(3-5-16)17-8-15(9)7-10-6-14-4-2-11(10)13/h2,4,6,8,16H,3,5,7H2,1H3,(H2,13,14)/q+1
Standard InChI Key: VIGNIFPTGMMAJL-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: 250.35Molecular Weight (Monoisotopic): 250.1009AlogP: 0.90#Rotatable Bonds: 4Polar Surface Area: 63.02Molecular Species: BASEHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 8.57CX LogP: -3.40CX LogD: -4.20Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.79Np Likeness Score: -0.11
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 ]