6ZZ

7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

Created:	2016-08-03
Last modified:	2020-06-05

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1 entries where 6ZZ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	0
Bond Count	66
Aromatic Bond Count	16

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Chemical Component Summary
Name	7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
Synonyms	Ribociclib
Systematic Name (OpenEye OEToolkits)	7-cyclopentyl-~{N},~{N}-dimethyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
Formula	C₂₃ H₃₀ N₈ O
Molecular Weight	434.537
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(nc2c(cn1)cc(C(N(C)C)=O)n2C3CCCC3)Nc4ncc(cc4)N5CCNCC5
SMILES	CACTVS	3.385	CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N4CCNCC4)nc2n1C5CCCC5
SMILES	OpenEye OEToolkits	2.0.5	CN(C)C(=O)c1cc2cnc(nc2n1C3CCCC3)Nc4ccc(cn4)N5CCNCC5
Canonical SMILES	CACTVS	3.385	CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N4CCNCC4)nc2n1C5CCCC5
Canonical SMILES	OpenEye OEToolkits	2.0.5	CN(C)C(=O)c1cc2cnc(nc2n1C3CCCC3)Nc4ccc(cn4)N5CCNCC5
InChI	InChI	1.03	InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28)
InChIKey	InChI	1.03	RHXHGRAEPCAFML-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB11730
Name	Ribociclib
Groups	investigational approved
Description	Ribociclib is a selective cyclin-dependent kinase inhibitor, a class of drugs that help slow the progression of cancer by inhibiting two proteins called cyclin-dependent kinase 4 and 6 (CDK4/6). These proteins, when over-activated, can enable cancer cells to grow and divide too quickly. Ribociclib was approved by the FDA in March 2017 under the brand name Kisqali.
Synonyms	Ribociclib hydrochloride Ribociclib Ribociclib succinate
Brand Names	Kisqali Femara Co-pack Kisqali
Indication	Ribociclib is indicated in combination with an aromatase inhibitor (e.g. [letrozole]) for the adjuvant treatment of adults with hormone receptor (HR)-positive, human epidermal growth factor receptor 2 (HER2)-negative stage II and III early breast cancer at high risk of recurrence.[L51529] It is also indicated, in combination with an aromatase inhibitor or [fulvestrant], in adults with HR-positive, HER2-negative advanced or metastatic breast cancer.[L51529]
Categories	Amines Antineoplastic Agents Antineoplastic and Immunomodulating Agents Cyclin-dependent kinase (CDK) inhibitors Cytochrome P-450 CYP3A Inhibitors Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Inhibitors Cytochrome P-450 CYP3A4 Inhibitors (strong) Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A4 Substrates (strength unknown) Cytochrome P-450 CYP3A4 Substrates with a Narrow Therapeutic Index Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Heterocyclic Compounds, Fused-Ring Highest Risk QTc-Prolonging Agents Kinase Inhibitor Narrow Therapeutic Index Drugs Protein Kinase Inhibitors Pyridines QTc Prolonging Agents
ATC-Code	L01EF02
CAS number	1211441-98-3

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Cyclin-dependent kinase 4	MATSRYEPVAEIGVGAYGTVYKARDPHSGHFVALKSVRVPNGGGGGGGLP...	unknown	antagonist,inhibitor
Cyclin-dependent kinase 6	MEKDGLCRADQQYECVAEIGEGAYGKVFKARDLKNGGRFVALKRVRVQTG...	unknown	antagonist,inhibitor
Cytochrome P450 3A4	MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNI...	unknown	substrate,inhibitor

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682