Metabolite M4
- Name
- M4
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 6L7WLR552I
- CAS number
- Not Available
- Weight
- Average: 456.59
Monoisotopic: 456.252526286 - Chemical Formula
- C28H32N4O2
- InChI Key
- XNKBNGIKXNABDO-UHFFFAOYSA-N
- InChI
- InChI=1S/C28H32N4O2/c1-4-18-14-21-22(15-24(18)32-10-7-19(8-11-32)30-9-12-33)28(2,3)27-25(26(21)34)20-6-5-17(16-29)13-23(20)31-27/h5-6,13-15,19,30-31,33H,4,7-12H2,1-3H3
- IUPAC Name
- 9-ethyl-8-{4-[(2-hydroxyethyl)amino]piperidin-1-yl}-6,6-dimethyl-11-oxo-5H,6H,11H-benzo[b]carbazole-3-carbonitrile
- SMILES
- CCC1=CC2=C(C=C1N1CCC(CC1)NCCO)C(C)(C)C1=C(C3=C(N1)C=C(C=C3)C#N)C2=O
- Reactions
- Alectinib M4
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 205.1681 predictedDeepCCS 1.0 (2019) [M+H]+ 207.5261 predictedDeepCCS 1.0 (2019) [M+Na]+ 214.14421 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 64878406
- BindingDB
- 50362781
- ChEBI
- 90936
- ChEMBL
- CHEMBL1738797
- PharmGKB
- PA166160050
- PDBe Ligand
- EMH
- Wikipedia
- M4
- Predicted Properties
Property Value Source Water Solubility 0.0128 mg/mL ALOGPS logP 4.48 ALOGPS logP 4.03 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 12.18 Chemaxon pKa (Strongest Basic) 9.71 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 92.15 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 147.04 m3·mol-1 Chemaxon Polarizability 53.88 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon