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3-(6-acetylamino-2-amino-pyridin-3-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-thiazol-3-ium ID: ALA256831
Chembl Id: CHEMBL256831
PubChem CID: 44453394
Max Phase: Preclinical
Molecular Formula: C14H19N4O2S+
Molecular Weight: 307.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)Nc1ccc(C[n+]2csc(CCO)c2C)c(N)n1
Standard InChI: InChI=1S/C14H18N4O2S/c1-9-12(5-6-19)21-8-18(9)7-11-3-4-13(16-10(2)20)17-14(11)15/h3-4,8,19H,5-7H2,1-2H3,(H2-,15,16,17,20)/p+1
Standard InChI Key: IIDHFPRCUXZGGE-UHFFFAOYSA-O
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: 307.40Molecular Weight (Monoisotopic): 307.1223AlogP: 0.86#Rotatable Bonds: 5Polar Surface Area: 92.12Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.13CX Basic pKa: 5.43CX LogP: -2.97CX LogD: -2.98Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.71Np Likeness Score: -0.47
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 ]