Metabolite Acalabrutinib M3 Metabolite
- Name
- Acalabrutinib M3 Metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- K4RBK6SA3L
- CAS number
- Not Available
- Weight
- Average: 430.424
Monoisotopic: 430.138953084 - Chemical Formula
- C22H18N6O4
- InChI Key
- UKOHGNIJCJBKFA-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H18N6O4/c23-20-19-18(27-21(28(19)12-11-25-20)15(29)8-9-17(30)31)13-4-6-14(7-5-13)22(32)26-16-3-1-2-10-24-16/h1-7,10-12H,8-9H2,(H2,23,25)(H,30,31)(H,24,26,32)
- IUPAC Name
- 4-(8-amino-1-{4-[(pyridin-2-yl)carbamoyl]phenyl}imidazo[1,5-a]pyrazin-3-yl)-4-oxobutanoic acid
- SMILES
- NC1=NC=CN2C(=NC(=C12)C1=CC=C(C=C1)C(=O)NC1=CC=CC=N1)C(=O)CCC(O)=O
- Reactions
- Acalabrutinib Acalabrutinib M27 Metabolite (ACP-5862)
- Acalabrutinib M27 Metabolite (ACP-5862) Acalabrutinib M16 Metabolite
- Acalabrutinib M27 Metabolite (ACP-5862) Acalabrutinib M3 Metabolite
- Acalabrutinib M27 Metabolite (ACP-5862) Acalabrutinib M2 Metabolite
- Acalabrutinib Acalabrutinib M27 Metabolite (ACP-5862)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 197.08366 predictedDeepCCS 1.0 (2019) [M+H]+ 199.47923 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.39175 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0378 mg/mL ALOGPS logP 1.56 ALOGPS logP 0.75 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 3.91 Chemaxon pKa (Strongest Basic) 3.02 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 152.57 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 118.42 m3·mol-1 Chemaxon Polarizability 44.51 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 Yes Chemaxon