Details of the Drug

General Information of Drug (ID: DM415DB)

Drug Name
4-Amino-3-(5-chloro-thiophen-2-yl)-butyric acid
Synonyms
133933-81-0; 4-amino-3-(5-chlorothiophen-2-yl)butanoic acid; CHEMBL87482; 4-AMINO-3- (5-CHLOROTHIEN-2-YL)BUTANOIC ACID; 2-Thiophenepropanoicacid, b-(aminomethyl)-5-chloro-; (+/-)-4-AMINO-3-(5-CHLORO-2-THIENYL)-BUTANOIC ACID; 4-Actba; KBio3_002901; ACMC-20mv5p; AC1L2PFH; Spectrum2_001171; Spectrum3_001889; Spectrum4_000231; Spectrum5_001875; 4-Amino-3-(5-chloro-2-thienyl)butyric acid; Biomol-NT_000250; BSPBio_003398; KBioGR_000921; 4-Amino-3-(5-chloro-thiophen-2-yl)-butyric acid; SCHEMBL342009; SPBio_001181; BPBio1_000706
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) 219.69
Logarithm of the Partition Coefficient (xlogp) -1.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C8H10ClNO2S
IUPAC Name
4-amino-3-(5-chlorothiophen-2-yl)butanoic acid
Canonical SMILES
C1=C(SC(=C1)Cl)C(CC(=O)O)CN
InChI
InChI=1S/C8H10ClNO2S/c9-7-2-1-6(13-7)5(4-10)3-8(11)12/h1-2,5H,3-4,10H2,(H,11,12)
InChIKey
CDFQDLUHBLZCGL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
125917
ChEBI ID
CHEMBL87482
CAS Number
151563-54-1
TTD ID
D0AK9X
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.