General Information of the Compound
Compound ID
CP0467479
Compound Name
N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide
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Synonyms
1135243-19-4
AK163845
AKOS024457774
AX8294949
BDBM50362367
BRD-K58033748-001-01-2
CHEBI:93015
CHEMBL1628667
GTPL3274
J-002979
MolPort-023-276-911
N-(3-Oxo-3-(4-(pyridin-4-yl)piperazin-1-yl)propyl)benzo[c][1,2,5]thiadiazole-4-sulfonamide
N-[3-Oxo-3-[4-(4-pyridinyl)-1-piperazinyl]propyl]-2,1,3-benzothiadiazole-4-sulfonamide
SCHEMBL2730708
ST24048355
VU 0255035
VU0255035
ZINC43207362
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Structure
Formula
C18H20N6O3S2
Molecular Weight
432.531
Canonical SMILES
O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(CC1)c1ccncc1
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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
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InChIKey
WXDHQWPQLKGANZ-UHFFFAOYSA-N
Physicochemical Property
logP
1.1035
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
108.39
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
29

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 24768606
SID: 49689921
ChEMBL ID
CHEMBL1628667
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01913, Muscarinic acetylcholine receptor M1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 240 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01310, Muscarinic acetylcholine receptor M1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 690 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( VU0255035 )
Drug Name VU0255035
Target(s)
Muscarinic acetylcholine receptor M3 (CHRM3)
 Target Info 
Antagonist