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
  ChEBI ID: CHEMBL5744962
  TTD ID: D0S3ON
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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.