Metabolite Acalabrutinib M3 Metabolite

Name

Acalabrutinib M3 Metabolite

Description

Not Available

Structure

Similar Structures

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)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0009200000-9c786ad9fc11d7a10eb9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0001900000-5ca70dc26487c212db8e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0019400000-389cbb913c62a9556041
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ko-0095100000-87f254f705192756841e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-102l-5078900000-ec786e003bc71431171f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ox-6169400000-e57afd2b8a01405117e6

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	197.08366	predicted	DeepCCS 1.0 (2019)
[M+H]+	199.47923	predicted	DeepCCS 1.0 (2019)
[M+Na]+	205.39175	predicted	DeepCCS 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

Metabolite Acalabrutinib M3 Metabolite

Structure for Acalabrutinib M3 Metabolite

Collision Cross Sections (CCS)