Metabolite M15 (AZ13326637)
- Name
- M15 (AZ13326637)
- Description
- Not Available
- Structure
Structure for M15 (AZ13326637)
- Synonyms
- Not Available
- UNII
- D67NVR9LE7
- CAS number
- Not Available
- Weight
- Average: 398.62
Monoisotopic: 396.962895 - Chemical Formula
- C15H10BrClFN3O2
- InChI Key
- XAAPQRFIXGDKPZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H10BrClFN3O2/c1-21-6-19-14-11(21)5-8(15(22)23)13(12(14)18)20-10-3-2-7(16)4-9(10)17/h2-6,20H,1H3,(H,22,23)
- IUPAC Name
- 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-1-methyl-1H-1,3-benzodiazole-6-carboxylic acid
- SMILES
- CN1C=NC2=C(F)C(NC3=C(Cl)C=C(Br)C=C3)=C(C=C12)C(O)=O
- Reactions
- Selumetinib M15 (AZ13326637)
- 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)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 176.0775 predictedDeepCCS 1.0 (2019) [M+H]+ 178.4355 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.77 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 17250699
- ZINC
- ZINC000035067228
- Predicted Properties
Property Value Source Water Solubility 0.012 mg/mL ALOGPS logP 4.42 ALOGPS logP 4.27 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 2.92 Chemaxon pKa (Strongest Basic) 5.56 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 67.15 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 88.25 m3·mol-1 Chemaxon Polarizability 33.95 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