5-(2-hydroxy-ethyl)-4-methyl-3-(5-methyl-pyridin-3-ylmethyl)-thiazol-3-ium

ID: ALA256267

Chembl Id: CHEMBL256267

PubChem CID: 44453155

Max Phase: Preclinical

Molecular Formula: C13H17N2OS+

Molecular Weight: 249.36

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cncc(C[n+]2csc(CCO)c2C)c1

Standard InChI:  InChI=1S/C13H17N2OS/c1-10-5-12(7-14-6-10)8-15-9-17-13(3-4-16)11(15)2/h5-7,9,16H,3-4,8H2,1-2H3/q+1

Standard InChI Key:  CAEQKTZKEZIVFK-UHFFFAOYSA-N

Associated Targets(Human)

TKT Tchem Transketolase (108 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: 249.36Molecular Weight (Monoisotopic): 249.1056AlogP: 1.63#Rotatable Bonds: 4
Polar Surface Area: 37.00Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.15CX LogP: -2.06CX LogD: -2.06
Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.84Np Likeness Score: -0.23

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]

Source