Metabolite Glasdegib M11
- Name
- Glasdegib M11
- Description
- Not Available
- Structure
Structure for Glasdegib M11
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 389.44
Monoisotopic: 389.17314752 - Chemical Formula
- C21H21N6O2
- InChI Key
- HNRBMLQCQFHPLF-CRAIPNDOSA-M
- InChI
- InChI=1S/C21H22N6O2/c1-27-9-8-15(10-18(27)20-25-16-4-2-3-5-17(16)26-20)24-21(29)23-14-7-6-13(12-22)19(28)11-14/h2-7,11,15,18,28H,8-10H2,1H3,(H,25,26)(H2,23,24,29)/p-1/t15-,18-/m1/s1
- IUPAC Name
- 5-({[(2R,4R)-2-(1H-1,3-benzodiazol-2-yl)-1-methylpiperidin-4-yl]carbamoyl}amino)-2-cyanobenzen-1-olate
- SMILES
- CN1CC[C@H](C[C@@H]1C1=NC2=CC=CC=C2N1)NC(=O)NC1=CC=C(C#N)C([O-])=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 186.04091 predictedDeepCCS 1.0 (2019) [M+H]+ 188.43648 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.34901 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.064 mg/mL ALOGPS logP 2.11 ALOGPS logP 1.74 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 7.8 Chemaxon pKa (Strongest Basic) 6.63 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 119.9 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 120.79 m3·mol-1 Chemaxon Polarizability 41.45 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon