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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.