Details of the Drug

General Information of Drug (ID: DMDKT9X)

Drug Name
PMID29649907-Compound-1
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 420.6
Logarithm of the Partition Coefficient (xlogp) 6.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C26H44O4
IUPAC Name
(4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-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]pentanoic acid
Canonical SMILES
CC[C@@H]1[C@@H]2CCCC[C@@]2(C3[C@H](C[C@@]4([C@H](CCC4C3[C@@H]1O)[C@H](C)CCC(=O)O)C)O)C
InChI
InChI=1S/C26H44O4/c1-5-16-18-8-6-7-13-25(18,3)23-20(27)14-26(4)17(15(2)9-12-21(28)29)10-11-19(26)22(23)24(16)30/h15-20,22-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18+,19?,20+,22?,23?,24-,25+,26-/m1/s1
InChIKey
IMDDBKRWRHUMNT-QAUCXMOESA-N
Cross-matching ID
PubChem CID
126582691
TTD ID
D0WA9U

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.