Details of the Drug

General Information of Drug (ID: DMTE0S3)

Drug Name
Isoindoline derivative 2
Synonyms PMID30185082-Compound-67
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 380.3
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C20H23Cl2NO2
IUPAC Name
2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-5,6-dimethoxy-1,3-dihydroisoindole
Canonical SMILES
C[C@H](CCC1=CC(=C(C=C1)Cl)Cl)N2CC3=CC(=C(C=C3C2)OC)OC
InChI
InChI=1S/C20H23Cl2NO2/c1-13(4-5-14-6-7-17(21)18(22)8-14)23-11-15-9-19(24-2)20(25-3)10-16(15)12-23/h6-10,13H,4-5,11-12H2,1-3H3/t13-/m1/s1
InChIKey
QOXCLDKXSCBOOF-CYBMUJFWSA-N
Cross-matching ID
PubChem CID
118282969
ChEBI ID
CHEMBL4853196
TTD ID
D0F8XU
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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]
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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.