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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL291747
CHEMBL291747
Compound Name THREONINE
ChEMBL Synonyms L-THREONINE | Threonine
Max Phase 1
Trade Names
Molecular Formula C4H9NO3

Additional synonyms for CHEMBL291747 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H](O)[C@H](N)C(=O)O
Standard InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2 ...
Download InChI
Standard InChI Key AYFVYJQAPQTCCC-GBXIJSLDSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL291747

Molecule Features

CHEMBL291747 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 THREONINE
The Cochrane Collaboration THREONINE

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
119.1 119.0582 -3.67 2 83.55 ZWITTERION


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.19 9.4 -1.14 -3.64 0 8 0.35

Structural Alerts

There are 1 structural alerts for CHEMBL291747. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AYFVYJQAPQTCCC-GBXIJSLDSA-N
PubChem SID: 144205707 SID: 170465476
Wikipedia Threonine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL291747



ACToR 7013-32-3 13095-55-1 515-93-5
Brenda 3496 780 250 2764
ChEBI 57926 16857
DrugBank DB00156
DrugCentral 4254
eMolecules 532410
EPA CompTox Dashboard DTXSID2046412
FDA SRS 2ZD004190S
Guide to Pharmacology 4785
Human Metabolome Database HMDB0000167
IBM Patent System 17F93B71CAAEBAA2A70D337C329E4FAF
KEGG Ligand C00188
Mcule MCULE-5505393195
Metabolights MTBLC57926 MTBLC16857
MolPort MolPort-003-939-608
Nikkaji J21.883I
PDBe THR
PharmGKB PA451673
PubChem 6288 6971019
PubChem: Thomson Pharma 15119834
Recon thr_L
Rhea 57926
SureChEMBL SCHEMBL1480
ZINC ZINC000000895103

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