Details of the Drug

General Information of Drug (ID: DMALOEW)

Drug Name
PMID29649907-Compound-25
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 650.6
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C28H29Cl2N5O5S2
IUPAC Name
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-N-(dimethylsulfamoyl)-1,3-benzothiazole-6-carboxamide
Canonical SMILES
CN(C)S(=O)(=O)NC(=O)C1=CC2=C(C=C1)N=C(S2)N3CCC(CC3)OCC4=C(ON=C4C5=C(C=CC=C5Cl)Cl)C6CC6
InChI
InChI=1S/C28H29Cl2N5O5S2/c1-34(2)42(37,38)33-27(36)17-8-9-22-23(14-17)41-28(31-22)35-12-10-18(11-13-35)39-15-19-25(32-40-26(19)16-6-7-16)24-20(29)4-3-5-21(24)30/h3-5,8-9,14,16,18H,6-7,10-13,15H2,1-2H3,(H,33,36)
InChIKey
FJNHJIMGAHRBKJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
132042402
TTD ID
D0A4LL

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.