SEN177   Click here for help

GtoPdb Ligand ID: 13399

Synonyms: SEN-177
PDB Ligand
Compound class: Synthetic organic
Comment: SEN177 is a glutaminyl cyclase (QC) inhibitor [2-4].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 55.92
Molecular weight 338.38
XLogP 2.19
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES CN1C=NN=C1C2CCN(CC2)C3=C(C=CC=N3)C4=CC=C(F)N=C4
Isomeric SMILES CN1C=NN=C1C2CCN(CC2)C3=C(C=CC=N3)C4=CN=C(C=C4)F
InChI InChI=1S/C18H19FN6/c1-24-12-22-23-17(24)13-6-9-25(10-7-13)18-15(3-2-8-20-18)14-4-5-16(19)21-11-14/h2-5,8,11-13H,6-7,9-10H2,1H3
InChI Key AJIAMIPUWJQSPR-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-fluoro-5-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridin-3-yl]pyridine
Synonyms Click here for help
SEN-177
Database Links Click here for help
BindingDB Ligand 50519291
ChEBI CHEBI:188811
ChEMBL Ligand CHEMBL4462495
GtoPdb PubChem SID 496703369
PubChem CID 91618245
RCSB PDB Ligand S77
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UniChem Compound Search for chemical match using the InChIKey AJIAMIPUWJQSPR-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey AJIAMIPUWJQSPR-UHFFFAOYSA-N