Metabolite Acalabrutinib M27 Metabolite (ACP-5862)

Name

Acalabrutinib M27 Metabolite (ACP-5862)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 481.516
Monoisotopic: 481.186237629

Chemical Formula

C₂₆H₂₃N₇O₃

InChI Key

XZAATUBTUPPERZ-UHFFFAOYSA-N

InChI

InChI=1S/C26H23N7O3/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/h3-4,8-13,15-16H,5,7,14H2,1H3,(H2,27,30)(H,29,35)(H,28,31,36)

IUPAC Name

4-{8-amino-3-[4-(but-2-ynamido)butanoyl]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	splash10-000i-0009300000-3ebc714d1f981121b7e6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-4002900000-c9a16990fa5015c73551
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4s-1009200000-043964593f6097943413
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6x-9011700000-b9f456a3625ee8221c6b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1009100000-0d8579b0a893227fcbd7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000l-9114600000-1e973753e5974f8adba3

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	206.0219	predicted	DeepCCS 1.0 (2019)
[M+H]+	208.41747	predicted	DeepCCS 1.0 (2019)
[M+Na]+	214.33461	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00767 mg/mL	ALOGPS
logP	2.36	ALOGPS
logP	2.06	Chemaxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.99	Chemaxon
pKa (Strongest Basic)	3.1	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	144.37 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	138.43 m³·mol^-1	Chemaxon
Polarizability	52.81 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 M27 Metabolite (ACP-5862)

Structure for Acalabrutinib M27 Metabolite (ACP-5862)

Collision Cross Sections (CCS)