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)

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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

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ChEBI ID	CHEBI:143105
ChEBI 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
Stars
ASCII 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
Definition	A 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 (K_d = 63nM).
Last Modified	28 August 2019
Submitter	Tim Willson
Downloads	Molfile

Formula	C22H28N6O2S2
Net Charge	0
Average Mass	472.640
Monoisotopic Mass	472.17152
SMILES	CN1CCN(c2cc(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)ccn2)CC1
InChI	InChI=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)
InChIKey	DKEUNWBAWCANFH-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
CAF-181	ChEBI
N-(5-(((5-(tert-butyl)oxazol-2-yl)methyl)thio)thiazol-2-yl)-2-(4-methylpiperazin-1-yl)isonicotinamide	ChEBI
UNC-CAF-181	ChEBI