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Acotiamide hydrochloride

CAT: 0931-T63237-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T63237-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
185104-11-4
Target
Cholinesterase (ChE), Others
Related Pathways
Neuroscience, Others
Bioactivity
Acotiamide hydrochloride is a selective, orally active, reversible acetylcholine ester (AChE) inhibitor (IC50: 1.79 μM) that increases gastric contractility, accelerates delayed gastric emptying, and can be used to study functional dyspepsia and intestinal inflammation in gastric motility disorders.
Smiles
Cl.O=C(NCCN(C(C)C)C(C)C)C=1N=C(SC1)NC(=O)C=2C=C(OC)C(OC)=CC2O
Molecular Formula
C21H31ClN4O5S
Molecular Weight
487.01
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Acotiamide Hydrochloride

Acotiamide Hydrochloride is the hydrochloride salt form of acotiamide, a prokinetic agent with gastrointestinal (GI) motility-enhancing activity. Although the exact mechanism by which acotiamide exerts its effect has yet to be fully elucidated, this agent appears to inhibit acetylcholinesterase (AchE), an enzyme responsible for the breakdown of acetylcholine (Ach). Increased Ach concentrations lead to an improvement of gastric emptying and GI motility and eventually to a reduction of dyspepsia symptoms.

CAS Number185104-11-4
PubChem CID6918406
IUPAC NameN-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;trihydrate;hydrochloride
Molecular FormulaC21H37ClN4O8S
Molecular Weight541.1
Topological Polar Surface Area144
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count35
Formal Charge0
Complexity586
SMILES
CC(C)N(CCNC(=O)C1=CSC(=N1)NC(=O)C2=CC(=C(C=C2O)OC)OC)C(C)C.O.O.O.Cl
InChI
InChI=1S/C21H30N4O5S.ClH.3H2O/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26;;;;/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27);1H;3*1H2
InChIKey
NPTDXIXCQCFGKC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Acotiamide Hydrochloride
CAS: 185104-11-4
CID: 6918406
Formula: C21H37ClN4O8S
MW: 541.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight541.1
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass540.2020630
Monoisotopic Mass540.2020630
Topological Polar Surface Area144 Ų
Heavy Atom Count35
Formal Charge0
Complexity586
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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