Details of the Drug

General Information of Drug (ID: DM1J2V8)

Drug Name
PMID27539678-Compound-13
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 386.5
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
C26H30N2O
IUPAC Name
[(2R)-1-[[5-[3-(cyclohexen-1-yl)phenyl]-1H-indol-2-yl]methyl]pyrrolidin-2-yl]methanol
Canonical SMILES
C1CCC(=CC1)C2=CC=CC(=C2)C3=CC4=C(C=C3)NC(=C4)CN5CCC[C@@H]5CO
InChI
InChI=1S/C26H30N2O/c29-18-25-10-5-13-28(25)17-24-16-23-15-22(11-12-26(23)27-24)21-9-4-8-20(14-21)19-6-2-1-3-7-19/h4,6,8-9,11-12,14-16,25,27,29H,1-3,5,7,10,13,17-18H2/t25-/m1/s1
InChIKey
VGAFMTJLEJHSLL-RUZDIDTESA-N
Cross-matching ID
PubChem CID
86275654
TTD ID
D0HM6Q

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.