Details of the Drug

General Information of Drug (ID: DMQAC4K)

Drug Name
PMID27539678-Compound-7
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 384.5
Logarithm of the Partition Coefficient (xlogp) 5.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C25H28N4
IUPAC Name
4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrimidin-2-yl]benzenecarboximidamide
Canonical SMILES
CC1(CCC(C2=C1C=CC(=C2)C3=NC(=NC=C3)C4=CC=C(C=C4)C(=N)N)(C)C)C
InChI
InChI=1S/C25H28N4/c1-24(2)12-13-25(3,4)20-15-18(9-10-19(20)24)21-11-14-28-23(29-21)17-7-5-16(6-8-17)22(26)27/h5-11,14-15H,12-13H2,1-4H3,(H3,26,27)
InChIKey
HBVOXJWWSHTROQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
67609351
TTD ID
D0RE9W

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.