798

{4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone

Created:	2009-01-20
Last modified:	2011-06-04

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	1
Bond Count	50
Aromatic Bond Count	18

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Chemical Component Summary
Name	{4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone
Systematic Name (OpenEye OEToolkits)	[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]-(4-thiophen-3-ylphenyl)methanone
Formula	C₂₂ H₂₁ N O₂ S
Molecular Weight	363.473
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c2ccc(c1ccsc1)cc2)c4ccc(OCC3NCCC3)cc4
SMILES	CACTVS	3.341	O=C(c1ccc(OC[CH]2CCCN2)cc1)c3ccc(cc3)c4cscc4
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2ccsc2)C(=O)c3ccc(cc3)OCC4CCCN4
Canonical SMILES	CACTVS	3.341	O=C(c1ccc(OC[C@H]2CCCN2)cc1)c3ccc(cc3)c4cscc4
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2ccsc2)C(=O)c3ccc(cc3)OC[C@H]4CCCN4
InChI	InChI	1.03	InChI=1S/C22H21NO2S/c24-22(17-5-3-16(4-6-17)19-11-13-26-15-19)18-7-9-21(10-8-18)25-14-20-2-1-12-23-20/h3-11,13,15,20,23H,1-2,12,14H2/t20-/m1/s1
InChIKey	InChI	1.03	VUWFJUJWAWMRQN-HXUWFJFHSA-N

Drug Info: DrugBank

DrugBank ID	DB07237
Name	{4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone
Groups	experimental
Synonyms	{4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Leukotriene A-4 hydrolase	MPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNL...	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