Details of the Drug

General Information of Drug (ID: DMZ02LA)

Drug Name
PMID27539678-Compound-14
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 428.6
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C28H32N2O2
IUPAC Name
2-[3-[2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]phenyl]-4,4-dimethylcyclohex-2-en-1-one
Canonical SMILES
CC1(CCC(=O)C(=C1)C2=CC=CC(=C2)C3=CC4=C(C=C3)NC(=C4)CN5CCC[C@@H]5CO)C
InChI
InChI=1S/C28H32N2O2/c1-28(2)11-10-27(32)25(16-28)21-6-3-5-19(13-21)20-8-9-26-22(14-20)15-23(29-26)17-30-12-4-7-24(30)18-31/h3,5-6,8-9,13-16,24,29,31H,4,7,10-12,17-18H2,1-2H3/t24-/m1/s1
InChIKey
PNODTUCQTPQANY-XMMPIXPASA-N
Cross-matching ID
PubChem CID
117626498
TTD ID
D0H1BQ

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.