Metabolite Acalabrutinib M2 Metabolite

Name

Acalabrutinib M2 Metabolite

Description

Not Available

Structure

Similar Structures

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

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-0009500000-8c2f30cf7a6d8eb31d05
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-6005900000-250844b230104cd40a05
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-059i-1009000000-ed6c80cebc023d0e9b1b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-1079000000-b298c65583ed9b54c7ae
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ox-9023100000-0fb45214492c05c81afc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fdy-8469000000-bb3a19c2d5993226d2fd

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	187.31453	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.67253	predicted	DeepCCS 1.0 (2019)
[M+Na]+	195.88896	predicted	DeepCCS 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

Metabolite Acalabrutinib M2 Metabolite

Structure for Acalabrutinib M2 Metabolite

Collision Cross Sections (CCS)