Structure

InChI Key QNQZBKQEIFTHFZ-GOSISDBHSA-N
Smile CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
InChI
InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)/t18-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H30Cl2N2O5
Molecular Weight 461.39
AlogP 4.01
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 95.94
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 30.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Cholecystokinin A receptor antagonist PubMed

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Irritable Bowel Syndrome 3 D043183 ClinicalTrials
Dyspepsia 2 D004415 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 119817-90-2
ChEBI 135747
ChEMBL CHEMBL550781
DrugBank DB04856
DrugCentral 834
EPA CompTox DTXSID50152604
FDA SRS 69DY40RH9B
Guide to Pharmacology 889
PubChem 65937
SureChEMBL SCHEMBL366142
ZINC ZINC000003801027