Details of the Drug

General Information of Drug (ID: DME3FUD)

• Drug Name: 2-(2,4-dichlorophenoxy)-5-(3-phenylpropyl)phenol
• Synonyms: 2-(2,4-dichlorophenoxy)-5-(3-phenylpropyl)phenol; JPN; Triclosan derivative, 22; CHEMBL259880; BDBM25421; 6760-EP2316452A1; 6760-EP2311801A1; 6760-EP2311797A1; 6760-EP2311455A1; 6760-EP2301536A1; 6760-EP2298767A1; 6760-EP2281818A1; 6760-EP2311798A1; 6760-EP2308509A1; 6760-EP2305250A1; 6760-EP2301627A1; 6760-EP2301538A1; 6760-EP2298734A2; 6760-EP2295053A1; 6760-EP2292614A1; 6760-EP2287155A1; 6760-EP2277876A1; 6760-EP1441224A2; 6760-EP2314587A1; 6760-EP2311831A1; 6760-EP2311799A1; 6760-EP2308874A1; 6760-EP2308873A1; 6760-EP2305653A1

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 373.3
  Logarithm of the Partition Coefficient (xlogp); 7.1
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C21H18Cl2O2
  IUPAC Name: 2-(2,4-dichlorophenoxy)-5-(3-phenylpropyl)phenol
  Canonical SMILES: C1=CC=C(C=C1)CCCC2=CC(=C(C=C2)OC3=C(C=C(C=C3)Cl)Cl)O
  InChI: InChI=1S/C21H18Cl2O2/c22-17-10-12-20(18(23)14-17)25-21-11-9-16(13-19(21)24)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-14,24H,4,7-8H2
  InChIKey: MJRPBNSOVIMDHN-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 16220126
  TTD ID: D0QV8V

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Plasmodium Enoyl-ACP reductase (Malaria fabI)	TTNX2CS	Q965D5_PLAFA	Inhibitor	[1]

References

• [1] X-ray structural analysis of Plasmodium falciparum enoyl acyl carrier protein reductase as a pathway toward the optimization of triclosan antimalar... J Biol Chem. 2007 Aug 31;282(35):25436-44.