Details of the Drug

General Information of Drug (ID: DM09LY3)

Drug Name
Cycloalkyl acid derivative 2
Synonyms PMID27414413-Compound-Figure9right
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 338.22
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C14H12BrNO2S
IUPAC Name
1-(6-bromoquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid
Canonical SMILES
C1CC(C1)(C(=O)O)SC2=C3C=C(C=CC3=NC=C2)Br
InChI
InChI=1S/C14H12BrNO2S/c15-9-2-3-11-10(8-9)12(4-7-16-11)19-14(13(17)18)5-1-6-14/h2-4,7-8H,1,5-6H2,(H,17,18)
InChIKey
QGBWIYLNOBYNDL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
86294127
ChEBI ID
CHEMBL3746329
CAS Number
1638327-48-6
TTD ID
D03UNB
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
Urate anion exchanger 1 (URAT1) TTA592U S22AC_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Urate transporter URAT1 inhibitors: a patent review (2012 - 2015).Expert Opin Ther Pat. 2016 Jul 30:1-10.