AT-56   Click here for help

GtoPdb Ligand ID: 10261

Synonyms: AT56
Compound class: Synthetic organic
Comment: AT-56 is an orally active, selective inhibitor of lipocalin-type prostaglandin D synthase (L-PGDS, PTGDS) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 57.7
Molecular weight 397.23
XLogP 5.78
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES C(CN1CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1)CCc1n[nH]nn1
Isomeric SMILES C(CN1CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1)CCc1n[nH]nn1
InChI InChI=1S/C25H27N5/c1-3-9-22-19(7-1)12-13-20-8-2-4-10-23(20)25(22)21-14-17-30(18-15-21)16-6-5-11-24-26-28-29-27-24/h1-4,7-10,12-13H,5-6,11,14-18H2,(H,26,27,28,29)
InChI Key LQNGMDUIRLSESZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[4-(2H-tetrazol-5-yl)butyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
Synonyms Click here for help
AT56
Database Links Click here for help
CAS Registry No. 162640-98-4 (source: PubChem)
GtoPdb PubChem SID 381744942
PubChem CID 11741525
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UniChem Compound Search for chemical match using the InChIKey LQNGMDUIRLSESZ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey LQNGMDUIRLSESZ-UHFFFAOYSA-N

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Tocris
AT 56
Cat. No. 3531