VU0424465   Click here for help

GtoPdb Ligand ID: 6411

Synonyms: ML273
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 2
Rotatable bonds 4
Topological polar surface area 62.22
Molecular weight 326.14
XLogP 3.65
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1cccc(c1)C#Cc1ccc(nc1)C(=O)NC(C(O)(C)C)C
Isomeric SMILES Fc1cccc(c1)C#Cc1ccc(nc1)C(=O)N[C@@H](C(O)(C)C)C
InChI InChI=1S/C19H19FN2O2/c1-13(19(2,3)24)22-18(23)17-10-9-15(12-21-17)8-7-14-5-4-6-16(20)11-14/h4-6,9-13,24H,1-3H3,(H,22,23)/t13-/m1/s1
InChI Key ZPKZAFDYFVJULO-CYBMUJFWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyridine-2-carboxamide
Synonyms Click here for help
ML273
Database Links Click here for help
ChEMBL Ligand CHEMBL2431192
GtoPdb PubChem SID 178103027
PubChem CID 53384864
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UniChem Compound Search for chemical match using the InChIKey ZPKZAFDYFVJULO-CYBMUJFWSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZPKZAFDYFVJULO-CYBMUJFWSA-N

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Tocris
VU 0424465 (links to external site)
Cat. No. 6895