Details of the Drug

General Information of Drug (ID: DM1IHCV)

Drug Name
4-Amino-3-benzofuran-2-yl-butyric acid
Synonyms
121838-28-6; CHEMBL349520; 4-Amino-3-benzo(b)furan-2-ylbutanoic acid; 2-Benzofuranpropanoicacid, b-(aminomethyl)-; 4-amino-3-benzo[b]furan-2-ylbutanoic acid; Bfg-butanoic acid; 4-Amino-3-benzofuran-2-yl-butyric acid; ACMC-20mpq1; AC1L2VQL; 4-amino-3-(1-benzofuran-2-yl)butanoic acid; 2-Benzofuranpropanoic acid, beta-(aminomethyl)-; CTK4B2770; BDBM50021756; AKOS015439841; KB-240006
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) 219.24
Logarithm of the Partition Coefficient (xlogp) -1.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H13NO3
IUPAC Name
4-amino-3-(1-benzofuran-2-yl)butanoic acid
Canonical SMILES
C1=CC=C2C(=C1)C=C(O2)C(CC(=O)O)CN
InChI
InChI=1S/C12H13NO3/c13-7-9(6-12(14)15)11-5-8-3-1-2-4-10(8)16-11/h1-5,9H,6-7,13H2,(H,14,15)
InChIKey
SRLRWPSSQWUHQC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
129512
CAS Number
121838-28-6
TTD ID
D02BBN

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 Synthesis and pharmacological evaluation of gamma-aminobutyric acid analogues. New ligand for GABAB sites. J Med Chem. 1987 Apr;30(4):743-6.