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
TTD ID
D0TR9T

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.