Details of the Drug

General Information of Drug (ID: DME0RJ2)

Drug Name
PMID30259754-Compound-INT-767
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 470.7
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C26H46O5S
IUPAC Name
(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentane-1-sulfonic acid
Canonical SMILES
CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCCS(=O)(=O)O)C)C)O
InChI
InChI=1S/C26H46O5S/c1-5-18-22-15-17(27)10-12-26(22,4)21-11-13-25(3)19(8-9-20(25)23(21)24(18)28)16(2)7-6-14-32(29,30)31/h16-24,27-28H,5-15H2,1-4H3,(H,29,30,31)/t16-,17-,18-,19-,20+,21+,22+,23+,24-,25-,26-/m1/s1
InChIKey
VJHHZJYLJUGVGO-JDCMAIOWSA-N
Cross-matching ID
PubChem CID
121356085
TTD ID
D0E0MH

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 FXR modulators for enterohepatic and metabolic diseases.Expert Opin Ther Pat. 2018 Nov;28(11):765-782.