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
Topological Polar Surface Area (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.
2 Lithocholic acid decreases expression of bile salt export pump through farnesoid X receptor antagonist activity. J Biol Chem. 2002 Aug 30;277(35):31441-7.
3 Effect of guggulsterone and cembranoids of Commiphora mukul on pancreatic phospholipase A(2): role in hypocholesterolemia. J Nat Prod. 2009 Jan;72(1):24-8.
4 2016 FDA drug approvals. Nat Rev Drug Discov. 2017 Feb 2;16(2):73-76.
5 The Nonsteroidal Farnesoid X Receptor Agonist Cilofexor (GS-9674) Improves Markers of Cholestasis and Liver Injury in Patients With Primary Sclerosing Cholangitis. Hepatology. 2019 Sep;70(3):788-801.
6 The nuclear receptors FXR and LXRalpha: potential targets for the development of drugs affecting lipid metabolism and neoplastic diseases. Curr Pharm Des. 2001 Mar;7(4):231-59.
7 FXR modulators for enterohepatic and metabolic diseases.Expert Opin Ther Pat. 2018 Nov;28(11):765-782.
8 Clinical pipeline report, company report or official report of ENYO Pharma.
9 A novel non-bile acid FXR agonist EDP-305 potently suppresses liver injury and fibrosis without worsening of ductular reaction. Liver Int. 2020 Jul;40(7):1655-1669.
10 Nidufexor (LMB763), a Novel FXR Modulator for the Treatment of Nonalcoholic Steatohepatitis. J Med Chem. 2020 Apr 23;63(8):3868-3880.