Details of the Drug

General Information of Drug (ID: DMTO8NV)

Drug Name
4-Amino-3-(5-bromo-thiophen-2-yl)-butyric acid
Synonyms CHEMBL314177; 4-Amino-3-(5-bromo-thiophen-2-yl)-butyric acid; SCHEMBL340904; beta-(5-Bromo-2-thienyl)GABA; BDBM50007108; AKOS022983047; 4-amino-3-(5-bromothien-2-yl)butanoic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 264.14
Logarithm of the Partition Coefficient (xlogp) -1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C8H10BrNO2S
IUPAC Name
4-amino-3-(5-bromothiophen-2-yl)butanoic acid
Canonical SMILES
C1=C(SC(=C1)Br)C(CC(=O)O)CN
InChI
InChI=1S/C8H10BrNO2S/c9-7-2-1-6(13-7)5(4-10)3-8(11)12/h1-2,5H,3-4,10H2,(H,11,12)
InChIKey
AGSZIPFOQSAPON-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10220920
TTD ID
D08PXU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Gamma-aminobutyric acid B receptor (GABBR) TTDCVZW GABR1_HUMAN ; GABR2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 3-Thienyl- and 3-furylaminobutyric acids. Synthesis and binding GABAB receptor studies. J Med Chem. 1991 Aug;34(8):2557-60.