VU0255035   Click here for help

GtoPdb Ligand ID: 3274

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 145.01
Molecular weight 432.1
XLogP 1.21
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(N1CCN(CC1)c1ccncc1)CCNS(=O)(=O)c1cccc2c1nsn2
Isomeric SMILES O=C(N1CCN(CC1)c1ccncc1)CCNS(=O)(=O)c1cccc2c1nsn2
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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-7-sulfonamide
Database Links Click here for help
CAS Registry No. 1135243-19-4 (source: Scifinder)
ChEMBL Ligand CHEMBL1628667
GtoPdb PubChem SID 178100315
PubChem CID 24768606
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Tocris
VU 0255035
Cat. No. 3727