Details of the Drug

General Information of Drug (ID: DM2MYL9)

Drug Name
Isoindoline derivative 3
Synonyms PMID30185082-Compound-68
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 370.3
Logarithm of the Partition Coefficient (xlogp) 6.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C22H21Cl2N
IUPAC Name
2-[4-(3,4-dichlorophenyl)butan-2-yl]-1,3-dihydrobenzo[e]isoindole
Canonical SMILES
CC(CCC1=CC(=C(C=C1)Cl)Cl)N2CC3=C(C2)C4=CC=CC=C4C=C3
InChI
InChI=1S/C22H21Cl2N/c1-15(6-7-16-8-11-21(23)22(24)12-16)25-13-18-10-9-17-4-2-3-5-19(17)20(18)14-25/h2-5,8-12,15H,6-7,13-14H2,1H3
InChIKey
SNYFWQWLZIRNKD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118282967
TTD ID
D06FNA

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.