CI-988

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Synonyms
Status
Molecule Category Free-form
UNII 2637PDX9SI

Structure

InChI Key FVQSSYMRZKLFDR-QRCSZXLUSA-N
Smiles C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChI
InChI=1S/C35H42N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/t21-,22+,24-,25+,29-,32?,35+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H42N4O6
Molecular Weight 614.74
AlogP 4.86
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 149.62
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 45.0

Pharmacology

Mechanism of Action Action Reference
Cholecystokinin B receptor antagonist ANTAGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Cholecystokinin receptor
- 0.138-30 - 0.1479-630.96 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - 0.4-630.96 -
Mus musculus
- 1.7 - - -
Rattus norvegicus
- 30 - - -

Target Conservation

Protein: Cholecystokinin B receptor
Description: Gastrin/cholecystokinin type B receptor
Organism : Homo sapiens
P32239 ENSG00000110148

Cross References

Resources Reference
ChEMBL CHEMBL2062154
FDA SRS 2637PDX9SI
PubChem 108187
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