Details of the Drug

General Information of Drug (ID: DMVGITD)

• Drug Name: Ro48-8071
• Synonyms: [4-({6-[Allyl(methyl)amino]hexyl}oxy)-2-fluorophenyl](4-bromophenyl)methanone; Ro 48-8071; 161582-11-2; Ro-48-8071; [4-({6-[allyl(methyl)amino]hexyl}oxy)-2-fluorophenyl](4-bromophenyl)methanone; CHEMBL304858; R048-8071; R71; 1gsz; (4-bromophenyl)[2-fluoro-4-({6-[methyl(prop-2-en-1-yl)amino]hexyl}oxy)phenyl]methanone; C23H27BRFNO2; {4-[6-(Allyl-methyl-amino)-hexyloxy]-2-fluoro-phenyl}-(4-bromo-phenyl)-methanone; (4-((6-(Allyl(methyl)amino)hexyl)oxy)-2-fluorophenyl)(4-bromophenyl)methanone; [4-[6-(allyl-methyl-amino)-hexyloxy]-2-fluoro-phenyl]-(4-bromo-phenyl)-methanone

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 448.4
  Logarithm of the Partition Coefficient (xlogp); 6.1
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C23H27BrFNO2
  IUPAC Name: (4-bromophenyl)-[2-fluoro-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone
  Canonical SMILES: CN(CCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Br)F)CC=C
  InChI: InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
  InChIKey: CMYCCJYVZIMDFU-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 1949
  ChEBI ID: CHEBI:101064
  CAS Number: 161582-11-2
  DrugBank ID: DB02016
  TTD ID: D0X3GG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Lanosterol synthase (LSS)	TT7O8ZA	ERG7_HUMAN	Inhibitor	[1]

References

• [1] How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.