ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL96
CHEMBL96
Compound Name GAMMA-AMINOBUTYRIC ACID
ChEMBL Synonyms Gamma-Aminobutyric Acid | AMINOBUTYRIC ACID
Max Phase 1
Trade Names
Molecular Formula C4H9NO2

Additional synonyms for CHEMBL96 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCCCC(=O)O
Standard InChI InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
Standard InChI Key BTCSSZJGUNDROE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL96

Molecule Features

CHEMBL96 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule 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
EPILEPSYD004827EFO:0000474EPILEPSY4ATC
DIABETES MELLITUS, TYPE 1D003922EFO:0001359TYPE I DIABETES MELLITUS1ClinicalTrials

Clinical Data

ClinicalTrials.gov GAMMA-AMINOBUTYRIC ACID
The Cochrane Collaboration GAMMA-AMINOBUTYRIC ACID

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
103.1 103.0633 -3.08 3 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
4.44 11.25 -.64 -3.14 0 7 0.4

Structural Alerts

There are no structural alerts for CHEMBL96

Compound Cross References

ATC N - NERVOUS SYSTEM
N03 - ANTIEPILEPTICS
N03A - ANTIEPILEPTICS
N03AG - Fatty acid derivatives
N03AG03 - aminobutyric acid

ChemSpider ChemSpider:BTCSSZJGUNDROE-UHFFFAOYSA-N
PubChem SID: 104171103 SID: 11110722 SID: 11113457 SID: 144203622 SID: 26751685 SID: 50104376 SID: 8139983 SID: 85230901 SID: 90341695
Wikipedia Gamma-Aminobutyric_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL96



ACToR 28805-76-7 56-12-2 3131-86-0 20-79-1
BindingDB 24183
Brenda 7196 35330 49075 597 6447 49801 69398 91638 142818 2011 5152
ChEBI 59888 16865
DrugBank DB02530
DrugCentral 1262
eMolecules 476623
EPA CompTox Dashboard DTXSID6035106
FDA SRS 2ACZ6IPC6I
Guide to Pharmacology 5410 1067
Human Metabolome Database HMDB0000112
IBM Patent System BA0C22A35B8C622F27214C438C25F2BA
KEGG Ligand C00334
LipidMaps LMFA01100039
Mcule MCULE-7613134021
Metabolights MTBLC59888 MTBLC16865
MolPort MolPort-000-146-216
Nikkaji J1.375G
NMRShiftDB 10008874
PDBe ABU
PubChem 119 6992099
PubChem: Thomson Pharma 14818111
Recon 4abut
SureChEMBL SCHEMBL4878
ZINC ZINC000001532620

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