Details of the Drug

General Information of Drug (ID: DMSAD9B)

• Drug Name: PMID29649907-Compound-42
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 482.9
  Topological Polar Surface Area (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C25H24ClFN4O3
  IUPAC Name: 8-chloro-N-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-1-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxamide
  Canonical SMILES: CN1C2=C(COC3=C2C=C(C=C3)Cl)C(=N1)C(=O)N(CC4=CC=CC=C4F)CC(=O)NCC5CC5
  InChI: InChI=1S/C25H24ClFN4O3/c1-30-24-18-10-17(26)8-9-21(18)34-14-19(24)23(29-30)25(33)31(12-16-4-2-3-5-20(16)27)13-22(32)28-11-15-6-7-15/h2-5,8-10,15H,6-7,11-14H2,1H3,(H,28,32)
  InChIKey: CQPYMJNUAFOXPI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 122657506
  TTD ID: D0Y3NZ

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.