LSN2463359   Click here for help

GtoPdb Ligand ID: 6394

Synonyms: LSN 2463359
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 54.88
Molecular weight 265.12
XLogP 2.5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(NC(=O)c1ccc(cn1)C#Cc1ccncc1)C
Isomeric SMILES CC(NC(=O)c1ccc(cn1)C#Cc1ccncc1)C
InChI InChI=1S/C16H15N3O/c1-12(2)19-16(20)15-6-5-14(11-18-15)4-3-13-7-9-17-10-8-13/h5-12H,1-2H3,(H,19,20)
InChI Key STAFRSGTRKNXHF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(propan-2-yl)-5-[2-(pyridin-4-yl)ethynyl]pyridine-2-carboxamide
Synonyms Click here for help
LSN 2463359
Database Links Click here for help
CAS Registry No. 1401031-52-4 (source: Scifinder)
ChEMBL Ligand CHEMBL2431212
GtoPdb PubChem SID 178103010
PubChem CID 72551298
RCSB PDB Ligand S8B
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Tocris
LSN 2463359
Cat. No. 5275