Metabolite Acalabrutinib M16 Metabolite

Name

Acalabrutinib M16 Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 483.532
Monoisotopic: 483.201887693

Chemical Formula

C₂₆H₂₅N₇O₃

InChI Key

ZDOTZKFQJIIONB-UHFFFAOYSA-N

InChI

InChI=1S/C26H25N7O3/c1-2-6-21(35)29-14-5-7-19(34)25-32-22(23-24(27)30-15-16-33(23)25)17-9-11-18(12-10-17)26(36)31-20-8-3-4-13-28-20/h3-4,8-13,15-16,19,34H,5,7,14H2,1H3,(H2,27,30)(H,29,35)(H,28,31,36)

IUPAC Name

4-{8-amino-3-[4-(but-2-ynamido)-1-hydroxybutyl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide

SMILES

CC#CC(=O)NCCCC(O)C1=NC(=C2N1C=CN=C2N)C1=CC=C(C=C1)C(=O)NC1=CC=CC=N1

Reactions

Acalabrutinib

Acalabrutinib M27 Metabolite (ACP-5862)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0009100000-9dd88f858eec11096d06
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-3003900000-bea43fb05624a7eef8a5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kuu-2009700000-9c7dde66a1200e9e8163
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-9002800000-18e625f4e36163fd908f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a59-1009200000-e423ae15fe05fb378590
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9132400000-e3d665baf5ce36fed9a7

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	206.63832	predicted	DeepCCS 1.0 (2019)
[M+H]+	209.02159	predicted	DeepCCS 1.0 (2019)
[M+Na]+	215.08946	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00826 mg/mL	ALOGPS
logP	1.93	ALOGPS
logP	1.82	Chemaxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.38	Chemaxon
pKa (Strongest Basic)	4.38	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	147.53 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	139.08 m³·mol^-1	Chemaxon
Polarizability	53.55 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Acalabrutinib M16 Metabolite

Structure for Acalabrutinib M16 Metabolite

Collision Cross Sections (CCS)