Metabolite M14 (AZ12791138)
- Name
- M14 (AZ12791138)
- Description
- Not Available
- Structure
Structure for M14 (AZ12791138)
- Synonyms
- Not Available
- UNII
- TVW3KL2EX5
- CAS number
- Not Available
- Weight
- Average: 397.63
Monoisotopic: 395.97888 - Chemical Formula
- C15H11BrClFN4O
- InChI Key
- ZBUPHLBNHQOZCJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H11BrClFN4O/c1-22-6-20-14-11(22)5-8(15(19)23)13(12(14)18)21-10-3-2-7(16)4-9(10)17/h2-6,21H,1H3,(H2,19,23)
- IUPAC Name
- 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-1-methyl-1H-1,3-benzodiazole-6-carboxamide
- SMILES
- CN1C=NC2=C(F)C(NC3=C(Cl)C=C(Br)C=C3)=C(C=C12)C(N)=O
- Reactions
- Selumetinib M14 (AZ12791138)
- M14 (AZ12791138) M15 (AZ13326637)
- M14 (AZ12791138) 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
- M14 (AZ12791138) M2 (amide glucuronide selumetinib metabolite)
- Selumetinib M14 (AZ12791138)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 173.72038 predictedDeepCCS 1.0 (2019) [M+H]+ 176.07838 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.86551 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00847 mg/mL ALOGPS logP 3.63 ALOGPS logP 4.59 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 13.45 Chemaxon pKa (Strongest Basic) 5.14 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 72.94 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 90.07 m3·mol-1 Chemaxon Polarizability 34.45 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 No Chemaxon