Details of the Drug

General Information of Drug (ID: DMFL38V)

Drug Name
PMID29649907-Compound-19
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 572.4
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C27H19Cl2NO7S
IUPAC Name
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid
Canonical SMILES
C1CC1C2=C(C(=NO2)C3=C(C=CC=C3Cl)Cl)COC4=CC5=C(C=C4)OC6=C(CS5(=O)=O)C=CC(=C6)C(=O)O
InChI
InChI=1S/C27H19Cl2NO7S/c28-19-2-1-3-20(29)24(19)25-18(26(37-30-25)14-4-5-14)12-35-17-8-9-21-23(11-17)38(33,34)13-16-7-6-15(27(31)32)10-22(16)36-21/h1-3,6-11,14H,4-5,12-13H2,(H,31,32)
InChIKey
LTDMSLKNDBRACZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
122491783
TTD ID
D0J4CL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Farnesoid X-activated receptor (FXR) TTS4UGC NR1H4_HUMAN Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Farnesoid X-activated receptor (FXR) DTT NR1H4 5.72E-01 0.39 1.68
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Farnesoid X receptor modulators 2014-present: a patent review.Expert Opin Ther Pat. 2018 May;28(5):351-364.