Metabolite Acalabrutinib M24 Metabolite
- Name
- Acalabrutinib M24 Metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 505.579
Monoisotopic: 505.243752506 - Chemical Formula
- C26H31N7O4
- InChI Key
- OZYZBUNIDOMMHV-TXEPZDRESA-N
- InChI
- InChI=1S/C26H27N7O2.2H2O/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20;;/h3-4,8-14,16,19H,2,5-7,15H2,1H3,(H2,27,29)(H,28,30,35);2*1H2/t19-;;/m0../s1
- IUPAC Name
- 4-{8-amino-3-[(2S)-1-butanoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide dihydrate
- SMILES
- O.O.CCCC(=O)N1CCC[C@H]1C1=NC(=C2N1C=CN=C2N)C1=CC=C(C=C1)C(=O)NC1=CC=CC=N1
- Reactions
- Acalabrutinib Acalabrutinib M23 Metabolite (ACP-5134)
- Acalabrutinib M23 Metabolite (ACP-5134) Acalabrutinib M45 Metabolite
- Acalabrutinib M23 Metabolite (ACP-5134) Acalabrutinib M24 Metabolite
- Acalabrutinib Acalabrutinib M23 Metabolite (ACP-5134)
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 203.34663 predictedDeepCCS 1.0 (2019) [M+H]+ 205.7422 predictedDeepCCS 1.0 (2019) [M+Na]+ 211.65474 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.027 mg/mL ALOGPS logP 3.03 ALOGPS logP 2.47 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 14.51 Chemaxon pKa (Strongest Basic) 4.63 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 118.51 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 136.3 m3·mol-1 Chemaxon Polarizability 52.18 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