Details of the Drug

General Information of Drug (ID: DM0Y5NU)

Drug Name
PMID27539678-Compound-9
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 316.5
Logarithm of the Partition Coefficient (xlogp) 5.9
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C21H36N2
IUPAC Name
1-[2-(4-octylphenyl)ethyl]piperidin-4-amine
Canonical SMILES
CCCCCCCCC1=CC=C(C=C1)CCN2CCC(CC2)N
InChI
InChI=1S/C21H36N2/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)13-16-23-17-14-21(22)15-18-23/h9-12,21H,2-8,13-18,22H2,1H3
InChIKey
ILDHJXNNCSUCMI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
72735440
TTD ID
D0VB2X

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.