Metabolite M12 (Primary amide, N-demethylated selumetinib metabolite)
- Name
- M12 (Primary amide, N-demethylated selumetinib metabolite)
- Description
- Not Available
- Structure
Structure for M12 (Primary amide, N-demethylated selumetinib metabolite)
- Synonyms
- Not Available
- UNII
- H0RH509N9Z
- CAS number
- Not Available
- Weight
- Average: 383.61
Monoisotopic: 381.96323 - Chemical Formula
- C14H9BrClFN4O
- InChI Key
- IXFNVNQCBYGDHB-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H9BrClFN4O/c15-6-1-2-9(8(16)3-6)21-12-7(14(18)22)4-10-13(11(12)17)20-5-19-10/h1-5,21H,(H2,18,22)(H,19,20)
- IUPAC Name
- 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-1H-1,3-benzodiazole-6-carboxamide
- SMILES
- NC(=O)C1=C(NC2=C(Cl)C=C(Br)C=C2)C(F)=C2N=CNC2=C1
- 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 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 M14 (AZ12791138)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 166.68822 predictedDeepCCS 1.0 (2019) [M+H]+ 169.04623 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.21838 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0128 mg/mL ALOGPS logP 3.74 ALOGPS logP 4.37 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 11.68 Chemaxon pKa (Strongest Basic) 5.52 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 83.8 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 85.18 m3·mol-1 Chemaxon Polarizability 32.29 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