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CHEBI:143105 - N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide

ChEBI IDCHEBI:143105
ChEBI NameN-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
Stars
ASCII NameN-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
DefinitionA secondary carboxamide resulting from the formal condensation of the carboxy group of 2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. A CDKL2 inhibitor (Kd = 63nM).
Last Modified28 August 2019
SubmitterTim Willson
DownloadsMolfile
FormulaC22H28N6O2S2
Net Charge0
Average Mass472.640
Monoisotopic Mass472.17152
SMILESCN1CCN(c2cc(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)ccn2)CC1
InChIInChI=1S/C22H28N6O2S2/c1-22(2,3)16-12-24-18(30-16)14-31-19-13-25-21(32-19)26-20(29)15-5-6-23-17(11-15)28-9-7-27(4)8-10-28/h5-6,11-13H,7-10,14H2,1-4H3,(H,25,26,29)
InChIKeyDKEUNWBAWCANFH-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor  An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of cyclin-dependent kinase (EC 2.7.11.22).
ChEBI Ontology
Outgoing Relation(s)
N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide (CHEBI:143105) has role EC 2.7.11.22 (cyclin-dependent kinase) inhibitor (CHEBI:82665)
N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide (CHEBI:143105) is a N-methylpiperazine (CHEBI:46920)
N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide (CHEBI:143105) is a 1,3-oxazoles (CHEBI:46812)
N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide (CHEBI:143105) is a 1,3-thiazoles (CHEBI:38418)
N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide (CHEBI:143105) is a organic sulfide (CHEBI:16385)
N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide (CHEBI:143105) is a pyridines (CHEBI:26421)
N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide (CHEBI:143105) is a secondary carboxamide (CHEBI:140325)
IUPAC Name 
N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
Synonyms  Source
UNC-CAF-181ChEBI
N-(5-(((5-(tert-butyl)oxazol-2-yl)methyl)thio)thiazol-2-yl)-2-(4-methylpiperazin-1-yl)isonicotinamideChEBI
CAF-181ChEBI