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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



EPA CompTox Dashboard DTXSID70883201
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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