Metabolite M11 (N-demethylated carboxylic acid selumetinib metabolite)
- Name
- M11 (N-demethylated carboxylic acid selumetinib metabolite)
- Description
- Not Available
- Structure
Structure for M11 (N-demethylated carboxylic acid selumetinib metabolite)
- Synonyms
- Not Available
- UNII
- 6HN5V887FC
- CAS number
- Not Available
- Weight
- Average: 457.64
Monoisotopic: 455.963624 - Chemical Formula
- C16H11BrClFN4O4
- InChI Key
- XVIMSMBERLICDM-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H11BrClFN4O4/c17-7-1-2-10(9(18)3-7)22-14-8(16(26)23-27-5-12(24)25)4-11-15(13(14)19)21-6-20-11/h1-4,6,22H,5H2,(H,20,21)(H,23,26)(H,24,25)
- IUPAC Name
- 2-[({5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-1H-1,3-benzodiazol-6-yl}formamido)oxy]acetic acid
- SMILES
- OC(=O)CONC(=O)C1=C(NC2=C(Cl)C=C(Br)C=C2)C(F)=C2N=CNC2=C1
- Reactions
- Selumetinib M8 (N-desmethyl selumetinib)
- M8 (N-desmethyl selumetinib) M12 (Primary amide, N-demethylated selumetinib metabolite)
- M12 (Primary amide, N-demethylated selumetinib metabolite) M9 (ribose conjugated selumetinib metabolite)
- M12 (Primary amide, N-demethylated selumetinib metabolite) M13 (Primary amide, N-demethylated, mono-oxidized selumetinib metabolite)
- M12 (Primary amide, N-demethylated selumetinib metabolite) M10 selumetinib metabolite
- M8 (N-desmethyl selumetinib) M11 (N-demethylated carboxylic acid selumetinib metabolite)
- M8 (N-desmethyl selumetinib) M3 (glucuronidated N-desmethyl selumetinib)
- M8 (N-desmethyl selumetinib) M5 (glucuronidated N-desmethyl selumetinib)
- M8 (N-desmethyl selumetinib) M12 (Primary amide, N-demethylated selumetinib metabolite)
- Selumetinib M8 (N-desmethyl selumetinib)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 183.2414 predictedDeepCCS 1.0 (2019) [M+H]+ 185.64107 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.96054 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0135 mg/mL ALOGPS logP 3.72 ALOGPS logP 3.09 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 3.14 Chemaxon pKa (Strongest Basic) 5.46 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 116.34 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 97.51 m3·mol-1 Chemaxon Polarizability 38.48 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon