Details of the Drug

General Information of Drug (ID: DMP5KEW)

Drug Name
PMID29649907-Compound-36
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 439.5
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C24H23F2N3O3
IUPAC Name
propan-2-yl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
Canonical SMILES
CC(C)OC(=O)C1=CN(CC(C2=C1NC3=C2C=CC=N3)(C)C)C(=O)C4=CC(=C(C=C4)F)F
InChI
InChI=1S/C24H23F2N3O3/c1-13(2)32-23(31)16-11-29(22(30)14-7-8-17(25)18(26)10-14)12-24(3,4)19-15-6-5-9-27-21(15)28-20(16)19/h5-11,13H,12H2,1-4H3,(H,27,28)
InChIKey
PKWPSFIXOLFFPB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
121439420
TTD ID
D0N4PL

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.