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]
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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
CAS Number: 151563-54-1
TTD ID: D0AK9X

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.