clobenpropit (CHEBI:64177)

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CHEBI:64177 - clobenpropit

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ChEBI ID	CHEBI:64177
ChEBI Name	clobenpropit
Stars
Definition	An imidothiocarbamic ester that consists of isothiourea bearing S-3-(imidazol-4-yl)propyl and N-4-chlorobenzyl substituents. An extremely potent histamine H₃ antagonist/inverse agonist (pA₂ = 9.93). Also displays partial agonist activity at H₄ receptors; induces eosinophil shape change with an EC₅₀ of 3 nM.
Last Modified	25 February 2016
Submitter	Steve
Downloads	Molfile

Formula	C14H17ClN4S
Net Charge	0
Average Mass	308.838
Monoisotopic Mass	308.08625
SMILES	N=C(NCc1ccc(Cl)cc1)SCCCc1cncn1
InChI	InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)
InChIKey	UCAIEVHKDLMIFL-UHFFFAOYSA-N

Wikipedia

Roles Classification

Biological Roles:	H3-receptor antagonist A histamine antagonist that selectively binds to but does not activate histamine H₃ receptors, thereby blocking the actions of endogenous histamine. H4-receptor agonist A histamine agonist that binds to and activates H₄-receptors.
Applications:	H3-receptor antagonist A histamine antagonist that selectively binds to but does not activate histamine H₃ receptors, thereby blocking the actions of endogenous histamine. H4-receptor agonist A histamine agonist that binds to and activates H₄-receptors.

ChEBI Ontology

Outgoing Relation(s)
	clobenpropit (CHEBI:64177) has role H₃-receptor antagonist (CHEBI:64176)
	clobenpropit (CHEBI:64177) has role H₄-receptor agonist (CHEBI:64155)
	clobenpropit (CHEBI:64177) is a imidazoles (CHEBI:24780)
	clobenpropit (CHEBI:64177) is a imidothiocarbamic ester (CHEBI:38914)
	clobenpropit (CHEBI:64177) is a organochlorine compound (CHEBI:36683)
	clobenpropit (CHEBI:64177) is conjugate base of clobenpropit(2+) (CHEBI:64193)
Incoming Relation(s)
Incoming Relation(s)	clobenpropit(2+) (CHEBI:64193) is conjugate acid of clobenpropit (CHEBI:64177)

IUPAC Name
3-(1H-imidazol-4-yl)propyl N-(4-chlorobenzyl)carbamimidothioate

Synonym	Source
S-(3-(4(5)-Imidazolyl))propyl-N-(4-chlorobenzyl)isothiourea	ChemIDplus

Manual Xrefs	Databases
C17934	KEGG COMPOUND
Clobenpropit	Wikipedia
LSM-3600	LINCS

Registry Numbers	Sources
Reaxys:5822910	Reaxys
CAS:145231-45-4	KEGG COMPOUND
CAS:145231-45-4	ChemIDplus

Citations