Details of the Drug

General Information of Drug (ID: DMES0UY)

Drug Name
PMID29649907-Compound-21
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 570.8
Logarithm of the Partition Coefficient (xlogp) 7.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C29H22Cl3NO5
IUPAC Name
3-[8-chloro-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,4-dihydro-2H-chromen-2-yl]benzoic acid
Canonical SMILES
C1CC1C2=C(C(=NO2)C3=C(C=CC=C3Cl)Cl)COC4=CC5=C(C(=C4)Cl)OC(CC5)C6=CC(=CC=C6)C(=O)O
InChI
InChI=1S/C29H22Cl3NO5/c30-21-5-2-6-22(31)25(21)26-20(27(38-33-26)15-7-8-15)14-36-19-12-17-9-10-24(37-28(17)23(32)13-19)16-3-1-4-18(11-16)29(34)35/h1-6,11-13,15,24H,7-10,14H2,(H,34,35)
InChIKey
KCNYPNKMQPDXHA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
130366919
TTD ID
D0FC0B

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.