Details of the Drug

General Information of Drug (ID: DMGNW34)

Drug Name
PMID29649907-Compound-20
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 600.5
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C28H23Cl2N3O6S
IUPAC Name
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-methylsulfonyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxamide
Canonical SMILES
CS(=O)(=O)NC(=O)C1=CC2=C(CCC3=C(O2)C=CC(=N3)OCC4=C(ON=C4C5=C(C=CC=C5Cl)Cl)C6CC6)C=C1
InChI
InChI=1S/C28H23Cl2N3O6S/c1-40(35,36)33-28(34)17-8-5-15-9-10-21-22(38-23(15)13-17)11-12-24(31-21)37-14-18-26(32-39-27(18)16-6-7-16)25-19(29)3-2-4-20(25)30/h2-5,8,11-13,16H,6-7,9-10,14H2,1H3,(H,33,34)
InChIKey
ADZBYRFCADJPGB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
122491785
TTD ID
D03IMJ

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.