CE-326597   Click here for help

GtoPdb Ligand ID: 9055

Synonyms: compound 4a [PMID: 20851601] [2]
Compound class: Synthetic organic
Comment: CE-326597 is an an orally active, gut-selective cholecystokinin (CCK) type A receptor (CCKAR) agonist, developed for its anti-obesity potential [1-2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 86.6
Molecular weight 594.27
XLogP 8.06
No. Lipinski's rules broken 1
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Canonical SMILES CC(N(C(=O)CN1c2ccccc2n2c(C(C1=O)Cc1c[nH]c3c1cccc3)nnc2c1ccccc1)Cc1ccccc1)C
Isomeric SMILES CC(N(C(=O)CN1c2ccccc2n2c([C@@H](C1=O)Cc1c[nH]c3c1cccc3)nnc2c1ccccc1)Cc1ccccc1)C
InChI InChI=1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3/t30-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 4a [PMID: 20851601] [2]
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Specialist databases
GPCRdb Ligand CE-326597
Other databases
BindingDB Ligand 50329179
CAS Registry No. 870615-40-0 (source: PubChem)
ChEMBL Ligand CHEMBL1269258
GtoPdb PubChem SID 315661140
PubChem CID 52949124
Search Google for chemical match using the InChIKey UBNMGTSDHSQBEL-PMERELPUSA-N
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UniChem Compound Search for chemical match using the InChIKey UBNMGTSDHSQBEL-PMERELPUSA-N
UniChem Connectivity Search for chemical match using the InChIKey UBNMGTSDHSQBEL-PMERELPUSA-N