Details of the Drug

General Information of Drug (ID: DMI3ELU)

Drug Name
PMID29649907-Compound-39
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 511.6
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C28H39N4O5+
IUPAC Name
propan-2-yl 3,4,4-trimethyl-6-[4-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]benzoyl]-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
Canonical SMILES
CC1=C2C(=NN1)C(=CN(CC2(C)C)C(=O)C3=CC=C(C=C3)OCC[N+]4(CCOCC4)C)C(=O)OC(C)C
InChI
InChI=1S/C28H39N4O5/c1-19(2)37-27(34)23-17-31(18-28(4,5)24-20(3)29-30-25(23)24)26(33)21-7-9-22(10-8-21)36-16-13-32(6)11-14-35-15-12-32/h7-10,17,19H,11-16,18H2,1-6H3,(H,29,30)/q+1
InChIKey
BFMZLOKFIVIHGO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
134472051
TTD ID
D0K3UO

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.