PENTAGASTRIN

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Trade Names
Synonyms
Status
Molecule Category UNKNOWN
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
Assay Description Organism Bioactivity Reference
Inhibition of binding of [125I]-PD 142251 to CCK-B receptor was determined Cavia porcellus 52.0 nM
Inhibition of binding of [125I]-PD 142308 to CCK-B receptor was determined Cavia porcellus 14.5 nM
The compound was evaluated for the inhibition of binding of [3H]-PD 140376 to Cholecystokinin type B receptor in guinea pig cortex. Cavia porcellus 22.0 nM
Evaluated for inhibition of cholecystokinin type B receptor by displacing [125I]-Bolton hunter CCK-8 radioligand in the mouse cerebral cortex None 0.8 nM
Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex None 0.8 nM
Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to mouse cerebral cortex cholecystokinin type B receptor None 0.8 nM
Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex None 6.8 nM
Evaluated for inhibition of cholecystokinin type A receptor by displacing [125I]bolton hunter CCK-8 radioligand in the rat pancreas None 600.0 nM
Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas. None 600.0 nM
Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to rat pancreas cholecystokinin type A receptor None 600.0 nM
Charecterization of agonist response of ligand in mouse stomach bioassay measured as affinity of L-365260 Mus musculus 9.772 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 4.26 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.01 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.01 %
Displacement of [125I][3-iodo Tyr12,Leu15]gastrin-I from human CCK2R expressed in human A431 cells measured after 1 hr by gamma counter analysis Homo sapiens 1.0 nM
Agonist activity at human CCK2R expressed in human A431 cells assessed as intracellular calcium mobilization measured after 24 hrs by Fluo-4AM dye based fluorimetry analysis Homo sapiens 2.8 nM
Agonist activity at rat CCK2R expressed in rat AR42J cells assessed as intracellular calcium mobilization measured after 24 hrs by Fluo-4AM dye based fluorimetry analysis Rattus norvegicus 0.43 nM

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