R78

4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

Created:	2007-12-18
Last modified:	2011-06-04

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16 entries where R78 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	77
Chiral Atom Count	1
Bond Count	81
Aromatic Bond Count	12

2D diagram of R78

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Chemical Component Summary
Name	4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
Systematic Name (OpenEye OEToolkits)	4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
Formula	C₂₈ H₃₉ N₇ O₃
Molecular Weight	521.654
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C5N(c1c(nc(nc1)Nc3ccc(C(=O)NC2CCN(C)CC2)cc3OC)N(C4CCCC4)C5CC)C
SMILES	CACTVS	3.341	CC[CH]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3N(C)C1=O
SMILES	OpenEye OEToolkits	1.5.0	CCC1C(=O)N(c2cnc(nc2N1C3CCCC3)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C)C
Canonical SMILES	CACTVS	3.341	CC[C@H]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3N(C)C1=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC[C@@H]1C(=O)N(c2cnc(nc2N1C3CCCC3)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C)C
InChI	InChI	1.03	InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1
InChIKey	InChI	1.03	XQVVPGYIWAGRNI-JOCHJYFZSA-N

Drug Info: DrugBank

DrugBank ID	DB16107
Name	BI 2536
Groups	investigational
Description	BI 2536 is under investigation in clinical trial NCT00376623 (Efficacy and Safety of BI 2536 in Advanced or Metastatic Non Small Cell Lung Cancer).
Synonyms	BI 2536
Categories	Antimitotic Agents Heterocyclic Compounds, Fused-Ring
CAS number	755038-02-9

Related Resource References

Resource Name	Reference
Pharos	CHEMBL513909
PubChem	11364421
ChEMBL	CHEMBL513909

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.