2-(4-((4-amino-2-phenylpyrimidin-5-yl)methyl)-3-methylthiophen-2-yl)ethanol

ID: ALA255548

Chembl Id: CHEMBL255548

PubChem CID: 44455350

Max Phase: Preclinical

Molecular Formula: C18H19N3OS

Molecular Weight: 325.44

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1c(Cc2cnc(-c3ccccc3)nc2N)csc1CCO

Standard InChI:  InChI=1S/C18H19N3OS/c1-12-15(11-23-16(12)7-8-22)9-14-10-20-18(21-17(14)19)13-5-3-2-4-6-13/h2-6,10-11,22H,7-9H2,1H3,(H2,19,20,21)

Standard InChI Key:  REJYOGBVJYBRLX-UHFFFAOYSA-N

Associated Targets(Human)

TKT Tchem Transketolase (108 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TPK1 Tbio Thiamin pyrophosphokinase 1 (10 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: 325.44Molecular Weight (Monoisotopic): 325.1249AlogP: 3.22#Rotatable Bonds: 5
Polar Surface Area: 72.03Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.32CX LogP: 4.25CX LogD: 4.24
Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.76Np Likeness Score: -0.64

References

1. Thomas AA, De Meese J, Le Huerou Y, Boyd SA, Romoff TT, Gonzales SS, Gunawardana I, Kaplan T, Sullivan F, Condroski K, Lyssikatos JP, Aicher TD, Ballard J, Bernat B, DeWolf W, Han M, Lemieux C, Smith D, Weiler S, Wright SK, Vigers G, Brandhuber B..  (2008)  Non-charged thiamine analogs as inhibitors of enzyme transketolase.,  18  (2): [PMID:18182286] [10.1016/j.bmcl.2007.11.098]

Source