Metabolite Acalabrutinib M2 Metabolite
- Name
- Acalabrutinib M2 Metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 3CDZ8MTB7W
- CAS number
- Not Available
- Weight
- Average: 405.414
Monoisotopic: 405.143704112 - Chemical Formula
- C21H19N5O4
- InChI Key
- YGJYXIRSCMPCRV-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H19N5O4/c1-2-4-16(28)23-10-3-5-15(27)20-25-17(18-19(22)24-11-12-26(18)20)13-6-8-14(9-7-13)21(29)30/h6-9,11-12H,3,5,10H2,1H3,(H2,22,24)(H,23,28)(H,29,30)
- IUPAC Name
- 4-{8-amino-3-[4-(but-2-ynamido)butanoyl]imidazo[1,5-a]pyrazin-1-yl}benzoic acid
- SMILES
- CC#CC(=O)NCCCC(=O)C1=NC(=C2N1C=CN=C2N)C1=CC=C(C=C1)C(O)=O
- Reactions
- Acalabrutinib Acalabrutinib M2 Metabolite
- 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
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 187.31453 predictedDeepCCS 1.0 (2019) [M+H]+ 189.67253 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.88896 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0118 mg/mL ALOGPS logP 1.7 ALOGPS logP 0.95 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 3.92 Chemaxon pKa (Strongest Basic) 2.83 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 139.68 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 111.99 m3·mol-1 Chemaxon Polarizability 43.22 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon