VU0240551   Click here for help

GtoPdb Ligand ID: 4665

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 121.31
Molecular weight 342.06
XLogP 2.4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1scc(n1)C)CSc1ccc(nn1)c1ccccc1
Isomeric SMILES O=C(Nc1scc(n1)C)CSc1ccc(nn1)c1ccccc1
InChI InChI=1S/C16H14N4OS2/c1-11-9-23-16(17-11)18-14(21)10-22-15-8-7-13(19-20-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,17,18,21)
InChI Key WJRWSLORVIHRNX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(4-methyl-1,3-thiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)sulfanyl]acetamide
Database Links Click here for help
CAS Registry No. 893990-34-6 (source: Scifinder)
ChEMBL Ligand CHEMBL1491962
GtoPdb PubChem SID 178101380
PubChem CID 7211972
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Tocris
VU 0240551
Cat. No. 3888