Ro 48-8071   

GtoPdb Ligand ID: 6710

Synonyms: compound 2 [PMID: 22533316] [1]
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 12
Topological polar surface area 29.54
Molecular weight 447.12
XLogP 6.35
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES C=CCN(CCCCCCOc1ccc(c(c1)F)C(=O)c1ccc(cc1)Br)C
Isomeric SMILES C=CCN(CCCCCCOc1ccc(c(c1)F)C(=O)c1ccc(cc1)Br)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
InChI Key CMYCCJYVZIMDFU-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(4-bromophenyl)-[2-fluoro-4-[6-(methyl-prop-2-enylamino)hexoxy]phenyl]methanone
Synonyms
compound 2 [PMID: 22533316] [1]
Database Links
CAS Registry No. 161582-11-2 (source: Scifinder)
ChEMBL Ligand CHEMBL304858
GtoPdb PubChem SID 178103321
PubChem CID 1949
RCSB PDB Ligand R71
Search Google for chemical match using the InChIKey CMYCCJYVZIMDFU-UHFFFAOYSA-N
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Search UniChem for chemical match using the InChIKey CMYCCJYVZIMDFU-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone CMYCCJYVZIMDFU
SynPHARM 78769 (in complex with lanosterol synthase)