Details of the Drug

General Information of Drug (ID: DMD19QC)

• Drug Name: Isoindoline derivative 1
• Synonyms: PMID30185082-Compound-66
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 423.5
  Logarithm of the Partition Coefficient (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C25H33N3O3
  IUPAC Name: [2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone
  Canonical SMILES: CC(C)(CCC1=CC(=C(C=C1)O)OC)N2CC3=C(C2)C(=CC=C3)C(=O)N4CCNCC4
  InChI: InChI=1S/C25H33N3O3/c1-25(2,10-9-18-7-8-22(29)23(15-18)31-3)28-16-19-5-4-6-20(21(19)17-28)24(30)27-13-11-26-12-14-27/h4-8,15,26,29H,9-14,16-17H2,1-3H3
  InChIKey: XNAGJLRFPOQPPM-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 118278079
  TTD ID: D0S3ON

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 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

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.