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ASP9133

CAT: 0804-HY-167084ASize: 1 EachDry Ice: NoHazardous: No
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Description
ASP9133 is a long-acting muscarinic antagonist. ASP9133 inhibits bronchoconstriction. ASP9133 can be used for research of Chronic obstructive pulmonary disease (COPD) [1]/.
CAS Number
1047677-07-5
UNSPSC
12352005
Target
MAChR
Related Pathways
GPCR/G Protein; Neuronal Signaling
Field of Research
Inflammation/Immunology
Smiles
O=C(NC1=C(C2=CC(Cl)=CC=C2)SC=N1)OC34CC[N+](CC3)(CC4)C.[Br-]
Molecular Formula
C18H21BrClN3O2S
Molecular Weight
458.80
References & Citations
[1]Nagashima S, et al. Novel quinuclidinyl heteroarylcarbamate derivatives as muscarinic receptor antagonists. Bioorg Med Chem. 2014 Jul 1;22 (13) :3478-87.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

4-[[[[5-(3-Chlorophenyl)-4-thiazolyl]amino]carbonyl]oxy]-1-methyl-1-Azoniabicyclo[2.2.2]octane bromide
CAS Number1047677-07-5
PubChem CID25006206
IUPAC Name(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-[5-(3-chlorophenyl)-1,3-thiazol-4-yl]carbamate bromide
Molecular FormulaC18H21BrClN3O2S
Molecular Weight458.8
Topological Polar Surface Area79.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity496
SMILES
C[N+]12CCC(CC1)(CC2)OC(=O)NC3=C(SC=N3)C4=CC(=CC=C4)Cl.[Br-]
InChI
InChI=1S/C18H20ClN3O2S.BrH/c1-22-8-5-18(6-9-22,7-10-22)24-17(23)21-16-15(25-12-20-16)13-3-2-4-14(19)11-13;/h2-4,11-12H,5-10H2,1H3;1H
InChIKey
DBUMGCWJJZWUEA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[[[[5-(3-Chlorophenyl)-4-thiazolyl]amino]carbonyl]oxy]-1-methyl-1-Azoniabicyclo[2.2.2]octane bromide
CAS: 1047677-07-5
CID: 25006206
Formula: C18H21BrClN3O2S
MW: 458.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass457.02264
Monoisotopic Mass457.02264
Topological Polar Surface Area79.5 Ų
Heavy Atom Count26
Formal Charge0
Complexity496
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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