Details of the Drug

General Information of Drug (ID: DMIX81A)

Drug Name
4-Amino-3-(2-chloro-phenyl)-butyric acid
Synonyms
CHEMBL83245; 28311-34-4; 4-Amino-3-(2-chloro-phenyl)-butyric acid; SCHEMBL349398; BDBM50007121; AKOS015157811; 4-Amino-3-(2-chlorophenyl)butyric acid; 4-amino-3-(2-chlorophenyl)butanoic acid; 4-amino-3-(-chlorophenyl)-butanoic acid; Benzenepropanoic acid, beta-(aminomethyl)-2-chloro-
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) 213.66
Logarithm of the Partition Coefficient (xlogp) -1.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C10H12ClNO2
IUPAC Name
4-amino-3-(2-chlorophenyl)butanoic acid
Canonical SMILES
C1=CC=C(C(=C1)C(CC(=O)O)CN)Cl
InChI
InChI=1S/C10H12ClNO2/c11-9-4-2-1-3-8(9)7(6-12)5-10(13)14/h1-4,7H,5-6,12H2,(H,13,14)
InChIKey
RNSIJRUPQJHCBR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
21950279
TTD ID
D0H2LT

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.