compound 20 [PMID: 25091930]   Click here for help

GtoPdb Ligand ID: 11399

Compound class: Synthetic organic
Comment: Compound 20 was discovered in the same SAR study as AG-122018. It has slightly lower inhibitory effect on PIN1 than AG-122018, but has improved activity in whole cell assays.[1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 90.75
Molecular weight 450.04
XLogP 5.11
No. Lipinski's rules broken 1
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Canonical SMILES Fc1ccc2c(c1)[nH]c(c2)CC1(CSC(=N1)CCc1c(Cl)cccc1Cl)C(=O)O
Isomeric SMILES Fc1ccc2c(c1)[nH]c(c2)CC1(CSC(=N1)CCc1c(Cl)cccc1Cl)C(=O)O
InChI InChI=1S/C21H17Cl2FN2O2S/c22-16-2-1-3-17(23)15(16)6-7-19-26-21(11-29-19,20(27)28)10-14-8-12-4-5-13(24)9-18(12)25-14/h1-5,8-9,25H,6-7,10-11H2,(H,27,28)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[2-(2,6-dichlorophenyl)ethyl]-4-[(6-fluoro-1H-indol-2-yl)methyl]-5H-1,3-thiazole-4-carboxylic acid
Database Links Click here for help
BindingDB Ligand 50056219
ChEMBL Ligand CHEMBL3322230
GtoPdb PubChem SID 440816768
PubChem CID 11510716
Search Google for chemical match using the InChIKey FHXPZYVYXRJXQI-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey FHXPZYVYXRJXQI-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey FHXPZYVYXRJXQI-UHFFFAOYSA-N