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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL172513
CHEMBL172513
Compound Name CARNITINE
ChEMBL Synonyms CARNITINE CHLORIDE | CARNITINE
Max Phase 3
Trade Names
Molecular Formula C7H15NO3

Additional synonyms for CHEMBL172513 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[N+](C)(C)CC(O)CC(=O)[O-]
Standard InChI InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3
Standard InChI Key PHIQHXFUZVPYII-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL172513

Molecule Features

CHEMBL172513 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Supranuclear Palsy, ProgressiveD013494Orphanet:683Progressive supranuclear palsy1ClinicalTrials
Intermittent ClaudicationD007383EFO:0003876intermittent vascular claudication3ClinicalTrials
Heart Septal Defects, VentricularD006345Orphanet:1480Ventricular septal defect1ClinicalTrials
Attention Deficit Disorder with HyperactivityD001289EFO:0003888attention deficit hyperactivity disorder2ClinicalTrials
Postpoliomyelitis SyndromeD016262EFO:0007454postpoliomyelitis syndrome3ClinicalTrials
Shock, SepticD012772EFO:0006834septic shock2ClinicalTrials
Colitis, UlcerativeD003093EFO:0000729ulcerative colitis3ClinicalTrials

Clinical Data

ClinicalTrials.gov CARNITINE
The Cochrane Collaboration CARNITINE

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
161.2 161.1052 -1.81 4 60.36 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.8 - -4.73 -4.13 0 11 0.49

Structural Alerts

There are 2 structural alerts for CHEMBL172513. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PHIQHXFUZVPYII-UHFFFAOYSA-N
Wikipedia Carnitine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL172513



ACToR 461-06-3
Brenda 4241
ChEBI 17126
eMolecules 901780
EPA CompTox Dashboard DTXSID3022744
Mcule MCULE-6432281267
Metabolights MTBLC17126
MolPort MolPort-005-932-912
PubChem 288
PubChem: Thomson Pharma 15147003
Rhea 17126
SureChEMBL SCHEMBL21971

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