Details of the Drug

General Information of Drug (ID: DMEVZIK)

Drug Name
PMID29649907-Compound-29
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 545.6
Logarithm of the Partition Coefficient (xlogp) 7
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C33H34F2N2O3
IUPAC Name
methyl (E)-3-[3-[[(1R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
Canonical SMILES
[2H]C(C1=C(C=C(C=C1)C2=CC=C(C=C2)N(C)C)F)N(C3=CC(=CC(=C3)/C=C/C(=O)OC)F)C(=O)C4C[C@H]5CC[C@@H]4C5
InChI
InChI=1S/C33H34F2N2O3/c1-36(2)28-11-9-23(10-12-28)24-7-8-26(31(35)18-24)20-37(33(39)30-17-21-4-6-25(30)14-21)29-16-22(15-27(34)19-29)5-13-32(38)40-3/h5,7-13,15-16,18-19,21,25,30H,4,6,14,17,20H2,1-3H3/b13-5+/t21-,25+,30?/m0/s1/i20D/t20?,21-,25+,30?
InChIKey
AYPFTLSDFVNKEW-TZCKJPFISA-N
Cross-matching ID
PubChem CID
91885586
TTD ID
D07EDS

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.