compound 19 [PMID: 22142545]   

GtoPdb Ligand ID: 8758

Compound class: Synthetic organic
Comment: Compound 19 is one of the most potent phosphodiesterase 10A inhibitors developed in a SAR study to identify PDE10 inhibitors as potential schizophrenia pharmaceuticals [1]
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 63.27
Molecular weight 326.17
XLogP 2.38
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(C)c2c(c1)c(CN1CCOCC1)c1c(n2)n[nH]c1C
Isomeric SMILES COc1cc(C)c2c(c1)c(CN1CCOCC1)c1c(n2)n[nH]c1C
InChI InChI=1S/C18H22N4O2/c1-11-8-13(23-3)9-14-15(10-22-4-6-24-7-5-22)16-12(2)20-21-18(16)19-17(11)14/h8-9H,4-7,10H2,1-3H3,(H,19,20,21)
InChI Key UBGXXNXAPLUDQK-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-[(6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl)methyl]morpholine
Database Links
ChEMBL Ligand CHEMBL1939914
GtoPdb PubChem SID 252827416
PubChem CID 44243146
RCSB PDB Ligand C1L
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