TC-E 5005   Click here for help

GtoPdb Ligand ID: 11625

Synonyms: compound 1 [PMID: 21988093]
PDB Ligand
Compound class: Synthetic organic
Comment: TC-E 5005 is a potent and selective inhibitor of phosphodiesterase 10A (PDE10A) [1-2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 52.31
Molecular weight 270.15
XLogP 3.4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCc1nc(c2n1c1nc(OC)ccc1nc2C)C
Isomeric SMILES CCCc1nc(c2n1c1nc(OC)ccc1nc2C)C
InChI InChI=1S/C15H18N4O/c1-5-6-12-17-10(3)14-9(2)16-11-7-8-13(20-4)18-15(11)19(12)14/h7-8H,5-6H2,1-4H3
InChI Key YNADXFWEXJTQSZ-UHFFFAOYSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel