QP5038   Click here for help

GtoPdb Ligand ID: 13401

Synonyms: compound 28 [PMID: 38097557] | QP-5038
Compound class: Synthetic organic
Comment: QP5038 is a novel inhibitor of the glutaminyl cyclases (QCs) glutaminyl-peptide cyclotransferase (QPCT; sQC) and glutaminyl-peptide cyclotransferase-like protein (QPCTL; gQC/isoQC) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 54.99
Molecular weight 361.42
XLogP 1.65
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=NC=C1C2CCN(CC2)C3=C(C=CC=C3C#N)C4=CC=C(F)N=C4
Isomeric SMILES CN1C=NC=C1C2CCN(CC2)C3=C(C=CC=C3C4=CN=C(C=C4)F)C#N
InChI InChI=1S/C21H20FN5/c1-26-14-24-13-19(26)15-7-9-27(10-8-15)21-16(11-23)3-2-4-18(21)17-5-6-20(22)25-12-17/h2-6,12-15H,7-10H2,1H3
InChI Key IUBVPNGSCDYBJU-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
3-(6-fluoropyridin-3-yl)-2-[4-(3-methylimidazol-4-yl)piperidin-1-yl]benzonitrile
Synonyms Click here for help
compound 28 [PMID: 38097557] | QP-5038
Database Links Click here for help
GtoPdb PubChem SID 496703371
PubChem CID 169494342
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