4MR

5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE

Created:	2007-02-16
Last modified:	2011-06-04

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1 entries where 4MR 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	18

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Chemical Component Summary
Name	5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE
Systematic Name (OpenEye OEToolkits)	5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinane-2,4,6-trione
Formula	C₂₄ H₂₂ N₆ O₄
Molecular Weight	458.469
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C3NC(=O)NC(=O)C3(c2ccc(Oc1ccccc1)cc2)N5CCN(c4ncccn4)CC5
SMILES	CACTVS	3.341	O=C1NC(=O)C(N2CCN(CC2)c3ncccn3)(C(=O)N1)c4ccc(Oc5ccccc5)cc4
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)Oc2ccc(cc2)C3(C(=O)NC(=O)NC3=O)N4CCN(CC4)c5ncccn5
Canonical SMILES	CACTVS	3.341	O=C1NC(=O)C(N2CCN(CC2)c3ncccn3)(C(=O)N1)c4ccc(Oc5ccccc5)cc4
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)Oc2ccc(cc2)C3(C(=O)NC(=O)NC3=O)N4CCN(CC4)c5ncccn5
InChI	InChI	1.03	InChI=1S/C24H22N6O4/c31-20-24(21(32)28-23(33)27-20,30-15-13-29(14-16-30)22-25-11-4-12-26-22)17-7-9-19(10-8-17)34-18-5-2-1-3-6-18/h1-12H,13-16H2,(H2,27,28,31,32,33)
InChIKey	InChI	1.03	FMKQJGOROFNCGM-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07117
Name	5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE
Groups	experimental
Synonyms	5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Matrix metalloproteinase-9	MSLWQPLVLVLLVLGCCFAAPRQRQSTLVLFPGDLRTNLTDRQLAEEYLY...	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