3-(2-amino-6-methyl-pyridin-3-ylmethyl)-5-(1,2-dihydroxy-ethyl)-4-methyl-thiazol-3-ium

ID: ALA255542

Chembl Id: CHEMBL255542

PubChem CID: 44453553

Max Phase: Preclinical

Molecular Formula: C13H18N3O2S+

Molecular Weight: 280.37

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(C[n+]2csc(C(O)CO)c2C)c(N)n1

Standard InChI:  InChI=1S/C13H18N3O2S/c1-8-3-4-10(13(14)15-8)5-16-7-19-12(9(16)2)11(18)6-17/h3-4,7,11,17-18H,5-6H2,1-2H3,(H2,14,15)/q+1

Standard InChI Key:  GZGBFGKDECNZQT-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: 280.37Molecular Weight (Monoisotopic): 280.1114AlogP: 0.70#Rotatable Bonds: 4
Polar Surface Area: 83.25Molecular Species: NEUTRALHBA: 5HBD: 3
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 12.57CX Basic pKa: 7.17CX LogP: -3.59CX LogD: -3.79
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.72Np Likeness Score: -0.07

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