E2J

6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

Created:	2017-11-28
Last modified:	2020-06-05

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1 entries where E2J is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	0
Bond Count	63
Aromatic Bond Count	12

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Chemical Component Summary
Name	6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
Synonyms	Ritanserin
Systematic Name (OpenEye OEToolkits)	6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
Formula	C₂₇ H₂₅ F₂ N₃ O S
Molecular Weight	477.569
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C5=4N(C(C(CCN1CCC(\CC1)=C(/c2ccc(cc2)F)c3ccc(F)cc3)=C(N=4)C)=O)C=CS5
SMILES	CACTVS	3.385	CC1=C(CCN2CCC(CC2)=C(c3ccc(F)cc3)c4ccc(F)cc4)C(=O)N5C=CSC5=N1
SMILES	OpenEye OEToolkits	2.0.6	CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(c4ccc(cc4)F)c5ccc(cc5)F)CC3
Canonical SMILES	CACTVS	3.385	CC1=C(CCN2CCC(CC2)=C(c3ccc(F)cc3)c4ccc(F)cc4)C(=O)N5C=CSC5=N1
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(c4ccc(cc4)F)c5ccc(cc5)F)CC3
InChI	InChI	1.03	InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3
InChIKey	InChI	1.03	JUQLTPCYUFPYKE-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB12693
Name	Ritanserin
Groups	investigational
Description	Ritanserin has been used in trials studying the treatment of Cocaine-Related Disorders.
Synonyms	ritanserina Ritanserin
Categories	Anti-Anxiety Agents Antidepressive Agents Antidepressive Agents, Second-Generation Antipsychotic Agents Central Nervous System Agents Central Nervous System Depressants Cytochrome P-450 CYP2D6 Inhibitors Cytochrome P-450 CYP2D6 Inhibitors (moderate) Cytochrome P-450 Enzyme Inhibitors Hypoglycemia-Associated Agents Neurotoxic agents Neurotransmitter Agents Piperidines Psychotropic Drugs Pyrimidines Pyrimidinones Selective Serotonin Reuptake Inhibitors Serotonergic Drugs Shown to Increase Risk of Serotonin Syndrome Serotonin Agents Serotonin Modulators Serotonin Receptor Antagonists Tranquilizing Agents
CAS number	87051-43-2

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
5-hydroxytryptamine receptor 2A	MDILCEENTSLSSTTNSLMQLNDDTRLYSNDFNSGEANTSDAFNWTVDSE...	unknown	inverse agonist
Cytochrome P450 2D6	MGLEALVPLAVIVAIFLLLVDLMHRRQRWAARYPPGPLPLPGLGNLLHVD...	unknown	inhibitor

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