Details of the Drug

General Information of Drug (ID: DMA6H4W)

Drug Name
PMID29649907-Compound-9
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 444.7
Logarithm of the Partition Coefficient (xlogp) 5.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C26H44N4O2
IUPAC Name
(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(2H-tetrazol-5-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
Canonical SMILES
CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2(C3CC[C@@]4([C@H](CCC4C3[C@@H]1O)[C@H](C)CCC5=NNN=N5)C)C)O
InChI
InChI=1S/C26H44N4O2/c1-5-17-21-14-16(31)10-12-26(21,4)20-11-13-25(3)18(7-8-19(25)23(20)24(17)32)15(2)6-9-22-27-29-30-28-22/h15-21,23-24,31-32H,5-14H2,1-4H3,(H,27,28,29,30)/t15-,16-,17-,18-,19?,20?,21+,23?,24-,25-,26-/m1/s1
InChIKey
NGMMYLUHCOHSOR-AMGBFIHRSA-N
Cross-matching ID
PubChem CID
121355122
TTD ID
D05QJY

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.