Details of the Drug

General Information of Drug (ID: DM26IRH)

Drug Name
PMID29649907-Compound-41
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 566.9
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C28H21ClF2N4O5
IUPAC Name
3-[[2-[(8-chloro-1-methyl-4H-chromeno[4,3-c]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]-4-fluorobenzoic acid
Canonical SMILES
CN1C2=C(COC3=C2C=C(C=C3)Cl)C(=N1)C(=O)N(CC4=CC(=CC=C4)F)CC(=O)NC5=C(C=CC(=C5)C(=O)O)F
InChI
InChI=1S/C28H21ClF2N4O5/c1-34-26-19-11-17(29)6-8-23(19)40-14-20(26)25(33-34)27(37)35(12-15-3-2-4-18(30)9-15)13-24(36)32-22-10-16(28(38)39)5-7-21(22)31/h2-11H,12-14H2,1H3,(H,32,36)(H,38,39)
InChIKey
VJLVLEHRWCLRBO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
91758306
TTD ID
D02RCY

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.