PI1   Click here for help

GtoPdb Ligand ID: 5814

Compound class: Synthetic organic
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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 8
Topological polar surface area 47.36
Molecular weight 423.17
XLogP 4.79
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCN(C(=O)CCC1(c2ccc(cc2)Cl)n2ccnc2c2c1c(OC)ccc2)CC
Isomeric SMILES CCN(C(=O)CCC1(c2ccc(cc2)Cl)n2ccnc2c2c1c(OC)ccc2)CC
InChI InChI=1S/C24H26ClN3O2/c1-4-27(5-2)21(29)13-14-24(17-9-11-18(25)12-10-17)22-19(7-6-8-20(22)30-3)23-26-15-16-28(23)24/h6-12,15-16H,4-5,13-14H2,1-3H3
InChI Key YBTRRYYNHWVJLG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[5-(4-chlorophenyl)-6-methoxyimidazo[1,2-b]isoindol-5-yl]-N,N-diethylpropanamide
Database Links Click here for help
Specialist databases
GPCRdb Ligand PI1
Other databases
ChEMBL Ligand CHEMBL1801361
GtoPdb PubChem SID 178102439
PubChem CID 46203026
Search Google for chemical match using the InChIKey YBTRRYYNHWVJLG-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey YBTRRYYNHWVJLG-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey YBTRRYYNHWVJLG-UHFFFAOYSA-N