Details of the Drug

General Information of Drug (ID: DMMDJH8)

Drug Name
PMID27539678-Compound-16
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 398.5
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H30N4O3
IUPAC Name
(2S,3S)-N-[(1S)-1-[4-[5-(2-cyclopentylethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]-3-hydroxypyrrolidine-2-carboxamide
Canonical SMILES
C[C@@H](C1=CC=C(C=C1)C2=NOC(=N2)CCC3CCCC3)NC(=O)[C@@H]4[C@H](CCN4)O
InChI
InChI=1S/C22H30N4O3/c1-14(24-22(28)20-18(27)12-13-23-20)16-7-9-17(10-8-16)21-25-19(29-26-21)11-6-15-4-2-3-5-15/h7-10,14-15,18,20,23,27H,2-6,11-13H2,1H3,(H,24,28)/t14-,18-,20-/m0/s1
InChIKey
GDJANRNMFHNVOW-DCPHZVHLSA-N
Cross-matching ID
PubChem CID
46911228
TTD ID
D0G2TX

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.