Alverine Citrate - CAS 5560-59-8

Name: Alverine Citrate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB029109
Product Name:	Alverine Citrate
CAS:	5560-59-8
Synonyms:	N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
Application:	Parasympatholytics

Technical Data

Related CAS:	5982-87-6 (HCl)
IUPAC Name:	N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
Description:	Alverine Citrate is a highly potent competitive CXCR4 antagonist with EC50 of 0.3 nM.
Molecular Weight:	473.56
Molecular Formula:	C20H27N · C6H8O7
Canonical SMILES:	CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI:	InChI=1S/C20H27N.C6H8O7/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,11-14H,2,9-10,15-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChI Key:	RYHCACJBKCOBTJ-UHFFFAOYSA-N
Boiling Point:	358.8 °C at 760 mmHg
Purity:	> 98 %
Appearance:	Solid powder
MDL:	MFCD00035086
LogP:	3.32540

GHS Hazard Statement:	H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P312, P321, P322, P330, P363, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
RU-2744125-C1	Medication for functional gastrointestinal disorders	20200416
KR-102186564-B1	Composition for preventing or treating muscle weakness diseases comprising alverine, 4-hydroxy alverine or pharmaceutically acceptable salts thereof	20200409
WO-2021206513-A1	Pharmaceutical composition for preventing or treating muscular weakness-related diseases comprising alverine, 4-hydroxy alverine, derivative thereof, or pharmaceutically acceptable salt thereof	20200409
WO-2021133904-A1	Solid dosage forms containing bacteria and microbial extracellular vesicles	20191227
CN-211024149-U	Production of citric acid alverine capsule is with suppression sealing device	20191012

PMID	Publication Date	Title	Journal
23571415	20130601	Structure-based identification of OATP1B1/3 inhibitors	Molecular pharmacology
21979395	20110901	Inclusion of a spasmolytic in bowel cleansing: a prospective randomized study	Gastroenterology nursing : the official journal of the Society of Gastroenterology Nurses and Associates
20564607	20100601	A rapid and most sensitive liquid chromatography/tandem mass spectrometry method for simultaneous determination of alverine and its major metabolite, para hydroxy alverine, in human plasma: application to a pharmacokinetic and bioequivalence study	Drug testing and analysis
20415841	20100401	Alverine citrate, simeticone, and Rome III irritable bowel syndrome	Alimentary pharmacology & therapeutics
20003095	20100301	Clinical trial: the efficacy of alverine citrate/simeticone combination on abdominal pain/discomfort in irritable bowel syndrome--a randomized, double-blind, placebo-controlled study	Alimentary pharmacology & therapeutics

Complexity:	442
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	473.24135246
Formal Charge:	0
Heavy Atom Count:	34
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	4
Isotope Atom Count:	0
Monoisotopic Mass:	473.24135246
Rotatable Bond Count:	14
Topological Polar Surface Area:	135 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0