Details of the Drug

General Information of Drug (ID: DMIKAJC)

Drug Name
PMID27539678-Compound-11
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 362.5
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C24H30N2O
IUPAC Name
[(2R)-1-[[5-(3-tert-butylphenyl)-1H-indol-2-yl]methyl]pyrrolidin-2-yl]methanol
Canonical SMILES
CC(C)(C)C1=CC=CC(=C1)C2=CC3=C(C=C2)NC(=C3)CN4CCC[C@@H]4CO
InChI
InChI=1S/C24H30N2O/c1-24(2,3)20-7-4-6-17(13-20)18-9-10-23-19(12-18)14-21(25-23)15-26-11-5-8-22(26)16-27/h4,6-7,9-10,12-14,22,25,27H,5,8,11,15-16H2,1-3H3/t22-/m1/s1
InChIKey
WJXINPLKVRUVDV-JOCHJYFZSA-N
Cross-matching ID
PubChem CID
78426051
TTD ID
D0QT5B

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.