Details of the Drug

General Information of Drug (ID: DMBVOZK)

Drug Name
PMID29649907-Compound-18
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 600.9
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C29H24Cl3N3O5
IUPAC Name
6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid
Canonical SMILES
C1CC1C2=C(C(=NO2)C3=C(C=CC=C3Cl)Cl)COC4=CC(=C(C=C4)C5(CCN(C5)C6=NC=C(C=C6)C(=O)O)O)Cl
InChI
InChI=1S/C29H24Cl3N3O5/c30-21-2-1-3-22(31)25(21)26-19(27(40-34-26)16-4-5-16)14-39-18-7-8-20(23(32)12-18)29(38)10-11-35(15-29)24-9-6-17(13-33-24)28(36)37/h1-3,6-9,12-13,16,38H,4-5,10-11,14-15H2,(H,36,37)
InChIKey
YGRGAPWBPFVISR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
121414040
TTD ID
D0F2OO

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.