Metabolite N-desmethylbosutinib
- Name
- N-desmethylbosutinib
- Description
- Not Available
- Structure
Structure for N-desmethylbosutinib
- Synonyms
- Not Available
- UNII
- 8870T6W3VG
- CAS number
- Not Available
- Weight
- Average: 516.42
Monoisotopic: 515.1490951 - Chemical Formula
- C25H27Cl2N5O3
- InChI Key
- WJNXCARNBUNEMQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H27Cl2N5O3/c1-33-22-13-21(18(26)11-19(22)27)31-25-16(14-28)15-30-20-12-24(23(34-2)10-17(20)25)35-9-3-6-32-7-4-29-5-8-32/h10-13,15,29H,3-9H2,1-2H3,(H,30,31)
- IUPAC Name
- 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(piperazin-1-yl)propoxy]quinoline-3-carbonitrile
- SMILES
- COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCNCC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ChemSpider
- 4486106
- BindingDB
- 4556
- ChEMBL
- CHEMBL128158
- ZINC
- ZINC000022925130
- Predicted Properties
Property Value Source logP 3.7 Chemaxon pKa (Strongest Acidic) 15.68 Chemaxon pKa (Strongest Basic) 9.31 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 91.67 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 136.83 m3·mol-1 Chemaxon Polarizability 53.94 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon