Details of the Drug

General Information of Drug (ID: DMH76SO)

• Drug Name: 2-benzyl-4,5,6,7-tetrachloroisoindoline-1,3-dione
• Synonyms: CHEMBL11516; 63586-13-0; 2-Benzyl-4,5,6,7-tetrachloro-isoindole-1,3-dione; 2-benzyl-4,5,6,7-tetrachloro-1H-isoindole-1,3(2H)-dione; AC1LK1ZO; Oprea1_023833; 2-benzyl-4,5,6,7-tetrachloroisoindole-1,3-dione; 2-benzyl-4,5,6,7-tetrachloroisoindoline-1,3-dione; SCHEMBL10675358; CTK2A8819; DTXSID60359687; MolPort-001-020-850; ZINC630019; STK246502; BDBM50088678; AKOS003243470; MCULE-7798575308; N-Benzyl-3,4,5,6-tetrachlorophthalimide; ST50854964; AK-918/11423009; 4,5,6,7-tetrachloro-2-benzylbenzo[c]azolidine-1,3-dione

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 375
  Logarithm of the Partition Coefficient (xlogp); 4.9
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C15H7Cl4NO2
  IUPAC Name: 2-benzyl-4,5,6,7-tetrachloroisoindole-1,3-dione
  Canonical SMILES: C1=CC=C(C=C1)CN2C(=O)C3=C(C2=O)C(=C(C(=C3Cl)Cl)Cl)Cl
  InChI: InChI=1S/C15H7Cl4NO2/c16-10-8-9(11(17)13(19)12(10)18)15(22)20(14(8)21)6-7-4-2-1-3-5-7/h1-5H,6H2
  InChIKey: MQFQHWBPMPPVNJ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 983732
  CAS Number: 63586-13-0
  TTD ID: D01HDD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Oxysterols receptor LXR-alpha (NR1H3)	TTECBXN	NR1H3_HUMAN	Inhibitor	[1]
Oxysterols receptor LXR-beta (NR1H2)	TTXA6PH	NR1H2_HUMAN	Inhibitor	[1]

References

• [1] Liver X receptor antagonists with a phthalimide skeleton derived from thalidomide-related glucosidase inhibitors. Bioorg Med Chem Lett. 2007 Jul 15;17(14):3957-61.