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
Structure
3D MOL 2D MOL
#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
CHEMBL304858
CAS Number
161582-11-2
UNII
YDR69X9Q9M
DrugBank ID
DB02016
TTD ID
D0X3GG
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
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
Lanosterol synthase (LSS) TT7O8ZA ERG7_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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