Metabolite Acalabrutinib M25 Metabolite
- Name
- Acalabrutinib M25 Metabolite
- Description
- Not Available
- Structure
Structure for Acalabrutinib M25 Metabolite
- Synonyms
- Not Available
- UNII
- SP9546VC4G
- CAS number
- Not Available
- Weight
- Average: 463.501
Monoisotopic: 463.175672944 - Chemical Formula
- C26H21N7O2
- InChI Key
- LWOMTMVTNVSWGT-UHFFFAOYSA-N
- InChI
- InChI=1S/C26H21N7O2/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/h3-4,7-14,16H,5,15H2,1H3,(H2,27,29)(H,28,30,35)
- IUPAC Name
- 4-{8-amino-3-[1-(but-2-ynoyl)-4,5-dihydro-1H-pyrrol-2-yl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide
- SMILES
- CC#CC(=O)N1CCC=C1C1=NC(=C2N1C=CN=C2N)C1=CC=C(C=C1)C(=O)NC1=CC=CC=N1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 195.58345 predictedDeepCCS 1.0 (2019) [M+H]+ 197.97902 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.89159 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00899 mg/mL ALOGPS logP 2.93 ALOGPS logP 2.38 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 14.51 Chemaxon pKa (Strongest Basic) 4.53 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 5 Chemaxon Refractivity 137.28 m3·mol-1 Chemaxon Polarizability 50.71 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