Metabolite M1b (Alectinib)
- Name
- M1b (Alectinib)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 83XL789LVX
- CAS number
- Not Available
- Weight
- Average: 514.626
Monoisotopic: 514.258005591 - Chemical Formula
- C30H34N4O4
- InChI Key
- PNXDEELQCBXHFV-UHFFFAOYSA-N
- InChI
- InChI=1S/C30H34N4O4/c1-4-19-14-22-23(15-25(19)33-9-7-20(8-10-33)34(11-12-35)17-26(36)37)30(2,3)29-27(28(22)38)21-6-5-18(16-31)13-24(21)32-29/h5-6,13-15,20,32,35H,4,7-12,17H2,1-3H3,(H,36,37)
- IUPAC Name
- 2-[(1-{3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H,6H,11H-benzo[b]carbazol-8-yl}piperidin-4-yl)(2-hydroxyethyl)amino]acetic acid
- SMILES
- CCC1=CC2=C(C=C1N1CCC(CC1)N(CCO)CC(O)=O)C(C)(C)C1=C(C3=C(N1)C=C(C=C3)C#N)C2=O
- Reactions
- Alectinib M1a (Alectinib) and M1b (Alectinib)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 214.14392 predictedDeepCCS 1.0 (2019) [M+H]+ 216.53949 predictedDeepCCS 1.0 (2019) [M+Na]+ 222.76494 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0193 mg/mL ALOGPS logP 4.45 ALOGPS logP 1.16 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 1.33 Chemaxon pKa (Strongest Basic) 9.31 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 120.66 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 158.42 m3·mol-1 Chemaxon Polarizability 58.19 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon