compound 27 [PMID: 22142545]   Click here for help

GtoPdb Ligand ID: 8757

Synonyms: SCH-1518291
Compound class: Synthetic organic
Comment: Compound 27 was developed in a SAR study to identify PDE10 inhibitors as potential schizophrenia pharmaceuticals [1]. This was the lead compound selected for further in vivo studies.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 63.27
Molecular weight 340.19
XLogP 2.74
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES COc1cc(C)c2c(c1)c(CN1CCOCCC1)c1c(n2)n[nH]c1C
Isomeric SMILES COc1cc(C)c2c(c1)c(CN1CCOCCC1)c1c(n2)n[nH]c1C
InChI InChI=1S/C19H24N4O2/c1-12-9-14(24-3)10-15-16(11-23-5-4-7-25-8-6-23)17-13(2)21-22-19(17)20-18(12)15/h9-10H,4-8,11H2,1-3H3,(H,20,21,22)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Database Links Click here for help
CAS Registry No. 1228244-79-8
ChEMBL Ligand CHEMBL1940053
GtoPdb PubChem SID 252827415
PubChem CID 46239428
Search Google for chemical match using the InChIKey IPHACPSYWWYGQN-UHFFFAOYSA-N
Search Google for chemicals with the same backbone IPHACPSYWWYGQN
UniChem Compound Search for chemical match using the InChIKey IPHACPSYWWYGQN-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey IPHACPSYWWYGQN-UHFFFAOYSA-N