Details of the Drug

General Information of Drug (ID: DME6H8Q)

• Drug Name: PMID29649907-Compound-31
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 544.6
  Logarithm of the Partition Coefficient (xlogp); 6.6
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C32H31F2N3O3
  IUPAC Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
  Canonical SMILES: [2H]C(C1=C(C=C(C=C1)C2=CC3=C(C=C2)N(N=C3)C)F)N(C4=CC(=CC(=C4)/C=C/C(=O)OC)F)C(=O)C5CCCCC5
  InChI: InChI=1S/C32H31F2N3O3/c1-36-30-12-11-23(16-26(30)19-35-36)24-9-10-25(29(34)17-24)20-37(32(39)22-6-4-3-5-7-22)28-15-21(14-27(33)18-28)8-13-31(38)40-2/h8-19,22H,3-7,20H2,1-2H3/b13-8+/i20D
  InChIKey: FCAAOLBKZMXHIT-CPVMVVEOSA-N
• Cross-matching ID:
  PubChem CID: 126652837
  TTD ID: D08MYA

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.