Details of the Drug

General Information of Drug (ID: DMVG7A5)

Drug Name
PMID27539678-Compound-17
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 386.5
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C21H30N4O3
IUPAC Name
(2S,3S)-N-[[4-(5-heptyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide
Canonical SMILES
CCCCCCCC1=NC(=NO1)C2=CC=C(C=C2)CNC(=O)[C@@H]3[C@H](CCN3)O
InChI
InChI=1S/C21H30N4O3/c1-2-3-4-5-6-7-18-24-20(25-28-18)16-10-8-15(9-11-16)14-23-21(27)19-17(26)12-13-22-19/h8-11,17,19,22,26H,2-7,12-14H2,1H3,(H,23,27)/t17-,19-/m0/s1
InChIKey
CMLALAZUOVTKKV-HKUYNNGSSA-N
Cross-matching ID
PubChem CID
45256914
ChEBI ID
CHEMBL1209322
TTD ID
D0TR9T
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.