Details of the Drug

General Information of Drug (ID: DM61SR0)

Drug Name
PMID27539678-Compound-10
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 373.6
Logarithm of the Partition Coefficient (xlogp) 8.3
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C25H43NO
IUPAC Name
[(2R)-1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol
Canonical SMILES
CCCCCCCCCCCCC1=CC=C(C=C1)CCN2CCC[C@@H]2CO
InChI
InChI=1S/C25H43NO/c1-2-3-4-5-6-7-8-9-10-11-13-23-15-17-24(18-16-23)19-21-26-20-12-14-25(26)22-27/h15-18,25,27H,2-14,19-22H2,1H3/t25-/m1/s1
InChIKey
PNEOFQRNMJSTMT-RUZDIDTESA-N
Cross-matching ID
PubChem CID
72735621
TTD ID
D0DG7E

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.