35R

1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea

Created:	2014-06-20
Last modified:	2015-07-01

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6 entries where 35R is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	55
Aromatic Bond Count	15

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Chemical Component Summary
Name	1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea
Systematic Name (OpenEye OEToolkits)	1-cyclopropyl-3-[3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
Formula	C₁₉ H₂₃ N₇ O₂
Molecular Weight	381.432
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC1CC1)Nc2cnnc2c3nc4cc(ccc4n3)CN5CCOCC5
SMILES	CACTVS	3.385	O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4ccc(CN5CCOCC5)cc4n3
SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1CN3CCOCC3)nc([nH]2)c4c(c[nH]n4)NC(=O)NC5CC5
Canonical SMILES	CACTVS	3.385	O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4ccc(CN5CCOCC5)cc4n3
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1CN3CCOCC3)nc([nH]2)c4c(c[nH]n4)NC(=O)NC5CC5
InChI	InChI	1.03	InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)
InChIKey	InChI	1.03	LOLPPWBBNUVNQZ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB05169
Name	AT9283
Groups	investigational
Description	AT9283 is an aurora Kinase inhibitor developed by Astex Therapeutics for the treatment of cancer. It was discovered and developed internally using Astex’s fragment-based drug discovery platform, Pyramid.
Synonyms	1-Cyclopropyl-3-[3-(5-morpholin-4-ylmethyl-1H-benzoimidazol-2-yl)-1H-pyrazol-4-yl]-urea AT9283
Indication	Investigated for use/treatment in cancer/tumors (unspecified), leukemia (myeloid), and solid tumors.
Categories	Amides Heterocyclic Compounds, Fused-Ring Protein Kinase Inhibitors
CAS number	896466-04-9

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Aurora kinase A	MDRSKENCISGPVKATAPVGGPKRVLVTQQFPCQNPLPVNSGQAQRVLCP...	unknown
Aurora kinase B	MAQKENSYPWPYGRQTAPSGLSTLPQRVLRKEPVTPSALVLMSRSNVQPT...	unknown

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