Metabolite Glasdegib M4
- Name
- Glasdegib M4
- Description
- Not Available
- Structure
Structure for Glasdegib M4
- Synonyms
- Not Available
- UNII
- MX88GLV6JK
- CAS number
- Not Available
- Weight
- Average: 390.447
Monoisotopic: 390.180423972 - Chemical Formula
- C21H22N6O2
- InChI Key
- VRZGUODKSBGINI-MQERFVCMSA-N
- InChI
- InChI=1S/C21H22N6O2/c1-27(29)11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-,27?/m1/s1
- IUPAC Name
- (2R,4R)-2-(1H-1,3-benzodiazol-2-yl)-4-{[(4-cyanophenyl)carbamoyl]amino}-1-methylpiperidin-1-ium-1-olate
- SMILES
- C[N+]1([O-])CC[C@H](C[C@@H]1C1=NC2=CC=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]- 183.56416 predictedDeepCCS 1.0 (2019) [M+H]+ 185.95975 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.30711 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0308 mg/mL ALOGPS logP 1.12 ALOGPS logP 1.16 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 9.33 Chemaxon pKa (Strongest Basic) 4.03 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 116.66 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 110.31 m3·mol-1 Chemaxon Polarizability 41.81 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