Details of the Drug

General Information of Drug (ID: DMRANS2)

• Drug Name: PMID28051882-Compound-Figure9
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 914.1
  Logarithm of the Partition Coefficient (xlogp); 7.8
  Rotatable Bond Count (rotbonds); 21
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C53H67N7O7
  IUPAC Name: [9-[6-[[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate
  Canonical SMILES: CCOC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)CN4CCN(CC4)C(=O)COC5=CC=C(C=C5)CNCCCCCCN6C7CCCC6CC(C7)OC(=O)NC8=C(C=CC(=C8)C)OC
  InChI: InChI=1S/C53H67N7O7/c1-4-65-49-19-10-9-18-47(49)60-50(55-45-17-8-7-16-44(45)52(60)62)36-57-28-30-58(31-29-57)51(61)37-66-42-23-21-39(22-24-42)35-54-26-11-5-6-12-27-59-40-14-13-15-41(59)34-43(33-40)67-53(63)56-46-32-38(2)20-25-48(46)64-3/h7-10,16-25,32,40-41,43,54H,4-6,11-15,26-31,33-37H2,1-3H3,(H,56,63)
  InChIKey: NMJRVPZKOISERX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 124197470
  TTD ID: D0BI1O

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Sigma intracellular receptor 2 (TMEM97)	TT9NXW4	SGMR2_HUMAN	Ligand	[1]

References

• [1] Are sigma modulators an effective opportunity for cancer treatment A patent overview (1996-2016).Expert Opin Ther Pat. 2017 May;27(5):565-578.