Details of the Drug

General Information of Drug (ID: DM39HCU)

• Drug Name: PMID29649907-Compound-33
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 519.7
  Topological Polar Surface Area (xlogp); 7.1
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C34H37N3O2
  IUPAC Name: N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-(5-methoxypyridin-3-yl)phenyl]cyclohexanecarboxamide
  Canonical SMILES: CN(C)C1=CC=C(C=C1)C2=CC=C(C=C2)CN(C3=CC=CC(=C3)C4=CC(=CN=C4)OC)C(=O)C5CCCCC5
  InChI: InChI=1S/C34H37N3O2/c1-36(2)31-18-16-27(17-19-31)26-14-12-25(13-15-26)24-37(34(38)28-8-5-4-6-9-28)32-11-7-10-29(20-32)30-21-33(39-3)23-35-22-30/h7,10-23,28H,4-6,8-9,24H2,1-3H3
  InChIKey: GNROXEVONXEHCJ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 126696428
  TTD ID: D0F5MF

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 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

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.