Metabolite Glasdegib M1
- Name
- Glasdegib M1
- Description
- Not Available
- Structure
Structure for Glasdegib M1
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 389.44
Monoisotopic: 389.17314752 - Chemical Formula
- C21H21N6O2
- InChI Key
- HBCQOOFBFRWFNH-DNVCBOLYSA-M
- InChI
- InChI=1S/C21H22N6O2/c1-27-9-8-15(24-21(29)23-14-4-2-13(12-22)3-5-14)10-19(27)20-25-17-7-6-16(28)11-18(17)26-20/h2-7,11,15,19,28H,8-10H2,1H3,(H,25,26)(H2,23,24,29)/p-1/t15-,19-/m1/s1
- IUPAC Name
- 2-[(2R,4R)-4-{[(4-cyanophenyl)carbamoyl]amino}-1-methylpiperidin-2-yl]-1H-1,3-benzodiazol-5-olate
- SMILES
- CN1CC[C@H](C[C@@H]1C1=NC2=CC([O-])=CC=C2N1)NC(=O)NC1=CC=C(C=C1)C#N
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 185.08249 predictedDeepCCS 1.0 (2019) [M+H]+ 187.47806 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.65196 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0641 mg/mL ALOGPS logP 2.12 ALOGPS logP 1.98 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 9.13 Chemaxon pKa (Strongest Basic) 6.56 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 41.62 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