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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1328
CHEMBL1328
Compound Name PENTAGASTRIN
ChEMBL Synonyms ICI 50,123 | AY-6608 | PENTAGASTRIN | ICI-50123 | PEPTAVLON
Max Phase 4 (Approved)
Trade Names PEPTAVLON
Molecular Formula C37H49N7O9S

Additional synonyms for CHEMBL1328 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)( ...
Download SMILES
Standard InChI InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28 ...
Download InChI
Standard InChI Key NEYNJQRKHLUJRU-DZUOILHNSA-N

Sources

  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1328

Molecule Features

CHEMBL1328 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Discontinued

Clinical Data

ClinicalTrials.gov PENTAGASTRIN
The Cochrane Collaboration PENTAGASTRIN

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
767.9 767.3312 1.34 22 276.2 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 8 2 16 9 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.19 - 2.27 -.83 3 54 0.07

Structural Alerts

There are 4 structural alerts for CHEMBL1328. To view alerts please click here.

Compound Cross References

ATC V - VARIOUS
V04 - DIAGNOSTIC AGENTS
V04C - OTHER DIAGNOSTIC AGENTS
V04CG - Tests for gastric secretion
V04CG04 - pentagastrin

ChemSpider ChemSpider:NEYNJQRKHLUJRU-DZUOILHNSA-N
DailyMed pentagastrin
PubChem SID: 144207028 SID: 170465396
Wikipedia Pentagastrin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1328



BindingDB 50024321
ChEBI 31974
DrugBank DB00183
DrugCentral 2088
EPA CompTox Dashboard DTXSID3048992
FDA SRS EF0NX91490
Nikkaji J3.414B
PubChem 9853654
PubChem: Thomson Pharma 14815717
SureChEMBL SCHEMBL26045
ZINC ZINC000008214644

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/NEYNJQRKHLUJRU-DZUOILHNSA-N spacer
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