RRC

R-ROSCOVITINE

Created:	2003-09-09
Last modified:	2011-06-04

Find Related PDB Entry
6 entries where RRC is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	1
Bond Count	54
Aromatic Bond Count	16

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	R-ROSCOVITINE
Systematic Name (OpenEye OEToolkits)	(2R)-2-[[6-(phenylmethylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
Formula	C₁₉ H₂₆ N₆ O
Molecular Weight	354.449
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc3ccccc3
SMILES	CACTVS	3.341	CC[CH](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1
SMILES	OpenEye OEToolkits	1.5.0	CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3
Canonical SMILES	CACTVS	3.341	CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3
InChI	InChI	1.03	InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
InChIKey	InChI	1.03	BTIHMVBBUGXLCJ-OAHLLOKOSA-N

Drug Info: DrugBank

DrugBank ID	DB06195
Name	Seliciclib
Groups	investigational
Description	R-roscovitine (Seliciclib or CYC202) is a cyclin-dependent kinase (CDK) inhibitor that preferentially inhibits multiple enzyme targets including CDK2, CDK7 and CDK9, which alter the growth phase of treated cells. Developed by Cyclacel, seliciclib is being researched for the treatment of non-small cell lung cancer (NSCLC), leukemia, HIV infection, herpes simplex infection, and the mechanisms of chronic inflammation disorders.
Synonyms	Seliciclib 2-(R)-(1-ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine R-roscovitine
Indication	Investigated for use/treatment in breast cancer, lung cancer, lymphoma (unspecified), multiple myeloma, leukemia (lymphoid), and cancer/tumors (unspecified).
Categories	Anti-Infective Agents Antineoplastic Agents Enzyme Inhibitors Heterocyclic Compounds, Fused-Ring Protein Kinase Inhibitors Purines
CAS number	186692-46-6

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Cyclin-dependent kinase 1	MEDYTKIEKIGEGTYGVVYKGRHKTTGQVVAMKKIRLESEEEGVPSTAIR...	unknown
Cyclin-dependent kinase 2	MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIR...	unknown
Mitogen-activated protein kinase 3	MAAAAAQGGGGGEPRRTEGVGPGVPGEVEMVKGQPFDVGPRYTQLQYIGE...	unknown
Mitogen-activated protein kinase 1	MAAAAAAGAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVR...	unknown
Cyclin-dependent kinase 7	MALDVKSRAKRYEKLDFLGEGQFATVYKARDKNTNQIVAIKKIKLGHRSE...	unknown
Cyclin-dependent kinase 9	MAKQYDSVECPFCDEVSKYEKLAKIGQGTFGEVFKARHRKTGQKVALKKV...	unknown
Casein kinase I isoform epsilon	MELRVGNKYRLGRKIGSGSFGDIYLGANIASGEEVAIKLECVKTKHPQLH...	unknown
Prostaglandin G/H synthase 2	MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFY...	unknown	inhibitor
View More

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