Details of the Drug

General Information of Drug (ID: DMHWIMO)

Drug Name
4-(4-bromobenzylthio)-2-aminobutanoic acid
Synonyms CHEMBL203746; 4-(4-bromobenzylthio)-2-aminobutanoic acid; BDBM50179700
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) 304.21
Logarithm of the Partition Coefficient (xlogp) -0.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C11H14BrNO2S
IUPAC Name
2-amino-4-[(4-bromophenyl)methylsulfanyl]butanoic acid
Canonical SMILES
C1=CC(=CC=C1CSCCC(C(=O)O)N)Br
InChI
InChI=1S/C11H14BrNO2S/c12-9-3-1-8(2-4-9)7-16-6-5-10(13)11(14)15/h1-4,10H,5-7,13H2,(H,14,15)
InChIKey
XUFONRLUGMPMHQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44408329
TTD ID
D0O6HW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Voltage-gated calcium channel alpha-2/delta-1 (CACNA2D1) TTFK1JQ CA2D1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Voltage-gated calcium channel alpha-2/delta-1 (CACNA2D1) DTT CACNA2D1 9.36E-01 -0.03 -0.13
Voltage-gated calcium channel alpha-2/delta-1 (CACNA2D1) DTT CACNA2D1 2.81E-05 -0.15 -0.68
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Structure-activity relationships of alpha-amino acid ligands for the alpha2delta subunit of voltage-gated calcium channels. Bioorg Med Chem Lett. 2006 Mar 1;16(5):1138-41.