PENTAGASTRIN

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC V04CG04
UNII EF0NX91490
EPA CompTox DTXSID3048992

Structure

InChI Key NEYNJQRKHLUJRU-DZUOILHNSA-N
Smiles CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChI
InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H49N7O9S
Molecular Weight 767.91
AlogP 1.52
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 20.0
Polar Surface Area 250.91
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 54.0

Pharmacology

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
0.43-2.8 0.8-600 - 14.5-52 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - 14.5-52 -
Homo sapiens
2.8 1 - - -
Mus musculus
- - 9.772 - -
Rattus norvegicus
0.43 - - - -

Cross References

Resources Reference
ChEBI 31974
ChEMBL CHEMBL1328
DrugBank DB00183
DrugCentral 2088
FDA SRS EF0NX91490
Guide to Pharmacology 870
KEGG D01631
PubChem 9853654
SureChEMBL SCHEMBL26045
ZINC ZINC000008214644
CONTENTS