Details of the Drug

General Information of Drug (ID: DMNIKTA)

Drug Name
PMID27539678-Compound-12
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 404.5
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C26H32N2O2
IUPAC Name
[(2R)-1-[[5-[3-(cyclopentyloxymethyl)phenyl]-1H-indol-2-yl]methyl]pyrrolidin-2-yl]methanol
Canonical SMILES
C1CCC(C1)OCC2=CC(=CC=C2)C3=CC4=C(C=C3)NC(=C4)CN5CCC[C@@H]5CO
InChI
InChI=1S/C26H32N2O2/c29-17-24-7-4-12-28(24)16-23-15-22-14-21(10-11-26(22)27-23)20-6-3-5-19(13-20)18-30-25-8-1-2-9-25/h3,5-6,10-11,13-15,24-25,27,29H,1-2,4,7-9,12,16-18H2/t24-/m1/s1
InChIKey
GCKSLJXLYRTNCV-XMMPIXPASA-N
Cross-matching ID
PubChem CID
86274705
TTD ID
D07QBL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Sphingosine kinase 1 (SPHK1) TTOHFIY SPHK1_HUMAN Inhibitor [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
Sphingosine kinase 1 (SPHK1) DTT SPHK1 7.48E-01 -0.01 -0.06
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Sphingosine kinase inhibitors: a review of patent literature (2006-2015).Expert Opin Ther Pat. 2016 Dec;26(12):1409-1416.