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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 | Pentetic Acid | Pentetate Zinc Trisodium | Calcium Trisodium Pentetate | Pentetate Calcium Trisodium
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

Mechanism of Action

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

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:Discontinued

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL780

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
.16 8.68 1.23 -1.17 0 27 0.17

Compound Cross References

ChemSpider ChemSpider:QPCDCPDFJACHGM-UHFFFAOYSA-N
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
ChEBI 35739
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

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