Details of the Drug

General Information of Drug (ID: DMWMHU7)

• Drug Name: Dofequidar fumarate
• Synonyms: MS-209; Dofequidar fumarate; 1-(Diphenylacetyl)-4-[(2RS)-2-hydroxy-3-(5-quinolyloxy)propyl]piperazine sesquifumarate; 1-[4-(2,2-Diphenylacetyl)piperazin-1-yl]-3-(quinoliln-5-yloxy)-2-propanol sesquifumarate; 5-[3-[4-(2,2-Diphenylacetyl)piperazin-1-yl]-2-hydroxypropoxy]quinoline sesquifumarate

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Discontinued in Phase 3	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight; 597.7
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 10
  Hydrogen Bond Donor Count; 3
  Hydrogen Bond Acceptor Count; 9
• Chemical Identifiers:
  Formula: C34H35N3O7
  IUPAC Name: (E)-but-2-enedioic acid;1-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylethanone
  Canonical SMILES: C1CN(CCN1CC(COC2=CC=CC3=C2C=CC=N3)O)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5.C(=C/C(=O)O)\\C(=O)O
  InChI: InChI=1S/C30H31N3O3.C4H4O4/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24;5-3(6)1-2-4(7)8/h1-16,25,29,34H,17-22H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
  InChIKey: QIAVTDQTRFYXSD-WLHGVMLRSA-N
• Cross-matching ID:
  PubChem CID: 9960287
  TTD ID: D0H0EM
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Multidrug resistance protein 3 (ABCB4)	TTJUXV6	MDR3_HUMAN	Modulator	[1]

References

• [1] Reversal of multidrug resistance by a novel quinoline derivative, MS-209. Cancer Chemother Pharmacol. 1995;35(4):271-7.