Metabolite Acalabrutinib M24 Metabolite

Name
Acalabrutinib M24 Metabolite
Description
Not Available
Structure
Similar Structures
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
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-203.34663
predicted
DeepCCS 1.0 (2019)
[M+H]+205.7422
predicted
DeepCCS 1.0 (2019)
[M+Na]+211.65474
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.027 mg/mLALOGPS
logP3.03ALOGPS
logP2.47Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)14.51Chemaxon
pKa (Strongest Basic)4.63Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area118.51 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity136.3 m3·mol-1Chemaxon
Polarizability52.18 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon