Details of the Drug

General Information of Drug (ID: DMSAD9B)

Drug Name
PMID29649907-Compound-42
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 482.9
Logarithm of the Partition Coefficient (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 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.