CI-988

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 2637PDX9SI

Structure
InChI Key FVQSSYMRZKLFDR-QRCSZXLUSA-N
Smile 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

Action Mechanism of Action Reference
ANTAGONIST Cholecystokinin B receptor 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
- 2-4300 - 0-2 -

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL2062154
FDA SRS 2637PDX9SI
PubChem 108187
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