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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL43068
CHEMBL43068
Compound Name VALINE
ChEMBL Synonyms VALINE | L-VALINE
Max Phase 1
Trade Names
Molecular Formula C5H11NO2

Additional synonyms for CHEMBL43068 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)[C@H](N)C(=O)O
Standard InChI InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t ...
Download InChI
Standard InChI Key KZSNJWFQEVHDMF-BYPYZUCNSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL43068

Molecule Features

CHEMBL43068 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
GLIOMAD005910EFO:0000326CENTRAL NERVOUS SYSTEM CANCER1ClinicalTrials

Clinical Data

ClinicalTrials.gov VALINE
The Cochrane Collaboration VALINE

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
117.2 117.079 -2.32 2 63.32 ZWITTERION


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.37 10.21 .29 -2.21 0 8 0.43

Structural Alerts

There are 1 structural alerts for CHEMBL43068. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KZSNJWFQEVHDMF-BYPYZUCNSA-N
Wikipedia Valine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL43068



ACToR 16872-32-5
Brenda 246 171029 1079 1210 171028 835
ChEBI 16414 57762
DrugBank DB00161
DrugCentral 4128
eMolecules 514495
FDA SRS HG18B9YRS7
Guide to Pharmacology 4794
Human Metabolome Database HMDB0000883
IBM Patent System 69203BA1B846EB91E03007985DAEDA3C
KEGG Ligand C00183
Mcule MCULE-2507309072 MCULE-9143825935
Metabolights MTBLC57762 MTBLC16414
MolPort MolPort-000-145-908
Nikkaji J9.179K
NMRShiftDB 20026335
PDBe VAL
PharmGKB PA451843
PubChem 6287 88733505 6971018
PubChem: Thomson Pharma 15218854 15119814
Recon val_L
Rhea 57762
SureChEMBL SCHEMBL8516
ZINC ZINC000000895099

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