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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL780
CHEMBL780
Compound Name PENTETIC ACID
ChEMBL Synonyms DTPA | PENTETATE ZINC TRISODIUM | PENTETATE CALCIUM TRISODIUM | Pentetate | CALCIUM TRISODIUM PENTETATE | PENTETIC ACID
Max Phase 4 (Approved)
Trade Names PENTETATE CALCIUM TRISODIUM | PENTETATE ZINC TRISODIUM
Molecular Formula C14H23N3O10

Additional synonyms for CHEMBL780 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
Standard InChI InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(2 ...
Download InChI
Standard InChI Key QPCDCPDFJACHGM-UHFFFAOYSA-N

Sources

  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL780

Molecule Features

CHEMBL780 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:Y Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Radioactive metals chelating agent Radioactive metals DailyMed DailyMed

Clinical Data

ClinicalTrials.gov PENTETIC ACID
The Cochrane Collaboration PENTETIC ACID

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
393.4 393.1383 -11.1 16 196.22 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
13 5 1 13 5 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.48 11.24 -1.36 -7.36 0 27 0.17

Structural Alerts

There are 6 structural alerts for CHEMBL780. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QPCDCPDFJACHGM-UHFFFAOYSA-N
DailyMed pentetate calcium trisodium pentetate zinc trisodium
PubChem SID: 104171146 SID: 11111089 SID: 11111090 SID: 144203682 SID: 170465150 SID: 26753562 SID: 50106210 SID: 85231007 SID: 90341568
Wikipedia Pentetic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL780



ACToR 67-43-6 13407-13-1
Brenda 132369 206029 162991 135273 16079
ChEBI 35739
DrugCentral 2092
eMolecules 497513
EPA CompTox Dashboard DTXSID2023434
FDA SRS 7A314HQM0I
IBM Patent System B175F5413763327D65A92C64155E7A5E
LINCS LSM-5524
Mcule MCULE-4554913963
MolPort MolPort-002-324-582
Nikkaji J479.816C J2.813D
PubChem 3053
PubChem: Thomson Pharma 14878680
SureChEMBL SCHEMBL17138
ZINC ZINC000019419017

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