Details of the Drug

General Information of Drug (ID: DMIUTQW)

Drug Name
Isoindoline derivative 5
Synonyms PMID30185082-Compound-70
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 443.5
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C21H24F3NO4S
IUPAC Name
4-[3-methyl-3-(4-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-(trifluoromethoxy)phenol
Canonical SMILES
CC(C)(CCC1=CC(=C(C=C1)O)OC(F)(F)F)N2CC3=C(C2)C(=CC=C3)S(=O)(=O)C
InChI
InChI=1S/C21H24F3NO4S/c1-20(2,10-9-14-7-8-17(26)18(11-14)29-21(22,23)24)25-12-15-5-4-6-19(16(15)13-25)30(3,27)28/h4-8,11,26H,9-10,12-13H2,1-3H3
InChIKey
ZBXIRNVCPMZPFS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118282942
TTD ID
D02NPB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor sigma 1 (OPRS1) TT5TPI6 SGMR1_HUMAN Ligand [1]
Sigma intracellular receptor 2 (TMEM97) TT9NXW4 SGMR2_HUMAN Ligand [1]
Voltage-gated potassium channel Kv11.1 (KCNH2) TTQ6VDM KCNH2_HUMAN Ligand [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
Voltage-gated potassium channel Kv11.1 (KCNH2) DTT KCNH2 3.26E-02 -0.17 -0.31
Voltage-gated potassium channel Kv11.1 (KCNH2) DTT KCNH2 9.12E-01 -0.01 -0.03
Opioid receptor sigma 1 (OPRS1) DTT SIGMAR1 7.77E-01 -0.02 -0.07
Opioid receptor sigma 1 (OPRS1) DTT SIGMAR1 1.88E-01 -0.01 -0.17
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The sigma-2 (-2) receptor: a review of recent patent applications: 2013-2018.Expert Opin Ther Pat. 2018 Sep;28(9):655-663.