CE-326597

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Synonyms
Status
Molecule Category Free-form
UNII 1FGZ6L9SF2

Structure

InChI Key UBNMGTSDHSQBEL-PMERELPUSA-N
Smiles CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H34N6O2
Molecular Weight 594.72
AlogP 6.53
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 87.12
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 45.0

Pharmacology

Mechanism of Action Action Reference
Cholecystokinin A receptor agonist AGONIST 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
0.5248-977.24 1.698-794.33 - 24.55-426.58 34-50
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.5248-977.24 1.698-794.33 - 24.55-426.58 34-50
Rattus norvegicus
445.8 12.2-76.54 - - 2.4-56

Target Conservation

Protein: Cholecystokinin A receptor
Description: Cholecystokinin receptor type A
Organism : Homo sapiens
P32238 ENSG00000163394

Cross References

Resources Reference
ChEMBL CHEMBL1269258
DrugBank DB12694
FDA SRS 1FGZ6L9SF2
Guide to Pharmacology 9055
PubChem 52949124
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