Details of the Drug

General Information of Drug (ID: DMBKNDE)

Drug Name
PMID27539678-Compound-6
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 407.6
Logarithm of the Partition Coefficient (xlogp) 5.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C26H37N3O
IUPAC Name
3-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyridin-2-yl]piperazin-1-yl]propan-1-ol
Canonical SMILES
CC1(CCC(C2=C1C=CC(=C2)C3=NC(=CC=C3)N4CCN(CC4)CCCO)(C)C)C
InChI
InChI=1S/C26H37N3O/c1-25(2)11-12-26(3,4)22-19-20(9-10-21(22)25)23-7-5-8-24(27-23)29-16-14-28(15-17-29)13-6-18-30/h5,7-10,19,30H,6,11-18H2,1-4H3
InChIKey
ITCPVAVDRJPVOV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
53250711
TTD ID
D02DLL

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.