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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1233584
CHEMBL1233584
Compound Name ISOLEUCINE
ChEMBL Synonyms ISOLEUCINE | L-ISOLEUCINE
Max Phase 2
Trade Names
Molecular Formula C6H13NO2

Additional synonyms for CHEMBL1233584 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@H](C)[C@H](N)C(=O)O
Standard InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8, ...
Download InChI
Standard InChI Key AGPKZVBTJJNPAG-WHFBIAKZSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1233584

Molecule Features

CHEMBL1233584 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
DiarrheaD003967HP:0002014diarrhea2ClinicalTrials

Clinical Data

ClinicalTrials.gov ISOLEUCINE
The Cochrane Collaboration ISOLEUCINE

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
131.2 131.0946 0.44 3 63.32 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 3 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.57 10.21 .8 -1.7 0 9 0.58

Structural Alerts

There are 1 structural alerts for CHEMBL1233584. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AGPKZVBTJJNPAG-WHFBIAKZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1233584



ACToR 34464-35-2 410078-51-2
BindingDB 18140
Brenda 113712 113734 1088 1074 1028 311
ChEBI 58045 17191
ChemicalBook CB2678131
DrugBank DB00167
DrugCentral 4129
eMolecules 523639
EPA CompTox Dashboard DTXSID1047441 DTXSID2046882
FDA SRS 04Y7590D77
Guide to Pharmacology 3311
Human Metabolome Database HMDB0033923 HMDB0000172
IBM Patent System 6BEDF8A0EC9D3C748379813EEBD24682
KEGG Ligand C00407
LipidMaps LMFA01100047
Mcule MCULE-2215911951
Metabolights MTBLC58045 MTBLC17191
MolPort MolPort-001-792-381
Nikkaji J2.818E
NMRShiftDB 20026338
PDBe ILE
PharmGKB PA164750430
PubChem 7043901 6306
PubChem: Thomson Pharma 15297247 15170678
Recon ile_L
Rhea 58045
SureChEMBL SCHEMBL8869
ZINC ZINC000003581355

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