626

4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE

Created:	2006-09-08
Last modified:	2011-06-04

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2 entries where 626 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	0
Bond Count	60
Aromatic Bond Count	20

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Chemical Component Summary
Name	4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
Systematic Name (OpenEye OEToolkits)	4-(4-methylpiperazin-1-yl)-N-[5-(2-thiophen-2-ylethanoyl)-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
Formula	C₂₃ H₂₄ N₆ O₂ S
Molecular Weight	448.541
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(n4cc3nnc(NC(=O)c2ccc(N1CCN(C)CC1)cc2)c3c4)Cc5sccc5
SMILES	CACTVS	3.341	CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3n[nH]c4cn(cc34)C(=O)Cc5sccc5
SMILES	OpenEye OEToolkits	1.5.0	CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4cn(cc4[nH]n3)C(=O)Cc5cccs5
Canonical SMILES	CACTVS	3.341	CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3n[nH]c4cn(cc34)C(=O)Cc5sccc5
Canonical SMILES	OpenEye OEToolkits	1.5.0	CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4cn(cc4[nH]n3)C(=O)Cc5cccs5
InChI	InChI	1.03	InChI=1S/C23H24N6O2S/c1-27-8-10-28(11-9-27)17-6-4-16(5-7-17)23(31)24-22-19-14-29(15-20(19)25-26-22)21(30)13-18-3-2-12-32-18/h2-7,12,14-15,25H,8-11,13H2,1H3,(H,24,26,31)
InChIKey	InChI	1.03	TYYNSDQVFIOSFH-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07186
Name	4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
Groups	experimental
Synonyms	4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Aurora kinase A	MDRSKENCISGPVKATAPVGGPKRVLVTQQFPCQNPLPVNSGQAQRVLCP...	unknown
Serine/threonine-protein kinase PLK1	MSAAVTAGKLARAPADPGKAGVPGVAAPGAPAAAPPAKEIPEVLVDPRSR...	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