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1135243-19-4,MFCD18086889
Catalog No.:AA0008TF
1135243-19-4 | Cid24768606 hydrate
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10mg
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$248.00   $173.00
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50mg
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Technical Information
Catalog Number:
AA0008TF
Chemical Name:
Cid24768606 hydrate
CAS Number:
1135243-19-4
Molecular Formula:
C18H20N6O3S2
Molecular Weight:
432.5198
MDL Number:
MFCD18086889
IUPAC Name:
N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide
InChI:
InChI=1S/C18H20N6O3S2/c25-17(24-12-10-23(11-13-24)14-4-7-19-8-5-14)6-9-20-29(26,27)16-3-1-2-15-18(16)22-28-21-15/h1-5,7-8,20H,6,9-13H2
InChI Key:
WXDHQWPQLKGANZ-UHFFFAOYSA-N
SMILES:
O=C(N1CCN(CC1)c1ccncc1)CCNS(=O)(=O)c1cccc2c1nsn2
Properties
Computed Properties
 
Complexity:
659  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
432.104g/mol
Formal Charge:
0
Heavy Atom Count:
29  
Hydrogen Bond Acceptor Count:
9  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
432.517g/mol
Monoisotopic Mass:
432.104g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
145A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7  

Synonyms
 
ML012 
N-(3-oxo-3-(4-(pyridin-4-yl)piperazin-1-yl)propyl)benzo(c)(1,2,5)thiadiazole-4-sulfonamide 
AK163845 
N-[3-Oxo-3-[4-(4-pyridinyl)-1-piperazinyl]propyl]-2,1,3-benzothiadiazole-4-sulfonamide 
GTPL3274 
SCHEMBL2730708 
CHEBI:93015 
BDBM50362367 
ZINC43207362 
AKOS024457774 
AX8294949 
ST24048355 
VU 0255035 
J-002979 
BRD-K58033748-001-01-2 
2,1,3-Benzothiadiazole-4-sulfonamide, N-[3-oxo-3-[4-(4-pyridinyl)-1-piperazinyl]propyl]- 
N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-7-sulfonamide 
D02UNX 
WXDHQWPQLKGANZ-UHFFFAOYSA-N 
ML012 
VU-0255035 
C542801 
N-(3-oxo-3-(4-(pyridin-4-yl)piperazin-1-yl)propyl)benzo(c)(1,2,5)thiadiazole-4-sulfonamide 
VU-0255035 
N-(3-OXO-3-(4-(PYRIDIN-4-YL)PIPERAZIN-1-YL)PROPYL)BENZO[C][1,2,5]THIADIAZOLE-4-SULFONAMIDE HYDRATE 
VU0255035 
1135243-19-4 
VU 0255035 
N-(3-Oxo-3-(4-(pyridin-4-yl)piperazin-1-yl)propyl)benzo[c][1,2,5]thiadiazole-4-sulfonamide 
VU0255035 
CHEMBL1628667 
Literature

Title: Development of novel M1 antagonist scaffolds through the continued optimization of the MLPCN probe ML012.

Journal: Bioorganic & medicinal chemistry letters 20120801

Title: Roles of the M1 muscarinic acetylcholine receptor subtype in the regulation of basal ganglia function and implications for the treatment of Parkinson's disease.

Journal: The Journal of pharmacology and experimental therapeutics 20120301

Title: A novel selective muscarinic acetylcholine receptor subtype 1 antagonist reduces seizures without impairing hippocampus-dependent learning.

Journal: Molecular pharmacology 20090801

Title: Discovery and development of a potent and highly selective small molecule muscarinic acetylcholine receptor subtype I (mAChR 1 or M1) antagonist in vitro and in vivo probe.

Journal: Current topics in medicinal chemistry 20090101

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