PENTAGASTRIN

Search structure
Trade Names:
Synonyms:
Status: Approved (1974)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: V04CG04
UNII: EF0NX91490

Structure
InChI Key NEYNJQRKHLUJRU-DZUOILHNSA-N
Smile 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
0 600-1750 - 15-52 -

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 5534-95-2
ChEBI 31974
ChEMBL CHEMBL1328
DrugBank DB00183
DrugCentral 2088
EPA CompTox DTXSID3048992
FDA SRS EF0NX91490
Guide to Pharmacology 870
KEGG D01631
PubChem 9853654
SureChEMBL SCHEMBL26045
ZINC ZINC000008214644
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