Details of the Drug

General Information of Drug (ID: DM0ECWR)

• Drug Name: Octahydro-pyrrolo[3,4-c]-pyrrole derivative 1
• Synonyms: PMID28447479-Compound-7
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 529.5
  Logarithm of the Partition Coefficient (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C23H23F4N3O5S
  IUPAC Name: 4-[(3aS,6aR)-2-[3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
  Canonical SMILES: C1[C@@H]2CN(C[C@@H]2CN1C(=O)CCC3=C(C=C(C=C3)OC(F)(F)F)F)C(=O)C4=CC=C(C=C4)S(=O)(=O)N
  InChI: InChI=1S/C23H23F4N3O5S/c24-20-9-18(35-23(25,26)27)5-1-14(20)4-8-21(31)29-10-16-12-30(13-17(16)11-29)22(32)15-2-6-19(7-3-15)36(28,33)34/h1-3,5-7,9,16-17H,4,8,10-13H2,(H2,28,33,34)/t16-,17+
  InChIKey: MRXFENNJFHPMOW-CALCHBBNSA-N
• Cross-matching ID:
  PubChem CID: 86299031
  TTD ID: D0E3ED

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Extracellular lysophospholipase D (E-NPP2)	TTSCIM2	ENPP2_HUMAN	Inhibitor	[1]

References

• [1] Autotaxin inhibitors: a patent review (2012-2016).Expert Opin Ther Pat. 2017 Jul;27(7):815-829.