Details of the Drug

General Information of Drug (ID: DMG3FPJ)

Drug Name
3-(aminomethyl)-4-(furan-3-yl)butanoic acid
Synonyms CHEMBL381742; 3-aminomethyl-4-(furan-3-yl)butyric acid; 311804-13-4; 3-(aminomethyl)-4-(furan-3-yl)butanoic acid; SCHEMBL6376423
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): 1 Molecular Weight (mw) 183.2
Logarithm of the Partition Coefficient (xlogp) -2.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C9H13NO3
IUPAC Name
3-(aminomethyl)-4-(furan-3-yl)butanoic acid
Canonical SMILES
C1=COC=C1CC(CC(=O)O)CN
InChI
InChI=1S/C9H13NO3/c10-5-8(4-9(11)12)3-7-1-2-13-6-7/h1-2,6,8H,3-5,10H2,(H,11,12)
InChIKey
CZUZSIQSURACNQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9794064
TTD ID
D0T2VK

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 Heteroaromatic side-chain analogs of pregabalin. Bioorg Med Chem Lett. 2006 May 1;16(9):2329-32.