TUG-770   Click here for help

GtoPdb Ligand ID: 6483

Synonyms: TUG770
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 61.09
Molecular weight 307.1
XLogP 3.92
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#CCc1ccccc1C#Cc1ccc(c(c1)F)CCC(=O)O
Isomeric SMILES N#CCc1ccccc1C#Cc1ccc(c(c1)F)CCC(=O)O
InChI InChI=1S/C19H14FNO2/c20-18-13-14(6-8-17(18)9-10-19(22)23)5-7-15-3-1-2-4-16(15)11-12-21/h1-4,6,8,13H,9-11H2,(H,22,23)
InChI Key KIZUBVPJNPVIIN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(4-{2-[2-(cyanomethyl)phenyl]ethynyl}-2-fluorophenyl)propanoic acid
Synonyms Click here for help
TUG770
Database Links Click here for help
CAS Registry No. 1402601-82-4
ChEMBL Ligand CHEMBL2386353
GtoPdb PubChem SID 178103097
PubChem CID 66553168
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UniChem Connectivity Search for chemical match using the InChIKey KIZUBVPJNPVIIN-UHFFFAOYSA-N