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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3707449
CHEMBL3707449
Compound Name PANGAMIC ACID
ChEMBL Synonyms CALCIUM PANGAMATE
Max Phase 0
Trade Names
Molecular Formula C10H19NO8

Additional synonyms for CHEMBL3707449 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
Standard InChI InChI=1S/C10H19NO8/c1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)1 ...
Download InChI
Standard InChI Key ZQTHOIGMSJMBLM-BUJSFMDZSA-N

Sources

  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL3707449

Molecule Features

CHEMBL3707449 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov PANGAMIC ACID
The Cochrane Collaboration PANGAMIC ACID

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
281.3 281.1111 -3.38 8 147.76 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 5 0 9 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.32 7.08 -1.38 -4.32 0 19 0.29

Structural Alerts

There are 3 structural alerts for CHEMBL3707449. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A12 - MINERAL SUPPLEMENTS
A12A - CALCIUM
A12AA - Calcium
A12AA11 - calcium pangamate

ChemSpider ChemSpider:ZQTHOIGMSJMBLM-BUJSFMDZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3707449



FDA SRS MPQ53A9F5C
IBM Patent System 82879B777F70D985624BC0FBD30E8B0C
Nikkaji J3.116.123A
PubChem 45934203
SureChEMBL SCHEMBL3657786

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