Metabolite Acalabrutinib M37 Metabolite

Name

Acalabrutinib M37 Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

P4Z8WQ5J5F

CAS number

Not Available

Weight

Average: 441.495
Monoisotopic: 441.191323009

Chemical Formula

C₂₄H₂₃N₇O₂

InChI Key

SKTIXIBUDXUIMG-KRWDZBQOSA-N

InChI

InChI=1S/C24H23N7O2/c1-2-6-19(32)31-14-5-7-17(31)23-29-20(21(30-23)22(25)26)15-9-11-16(12-10-15)24(33)28-18-8-3-4-13-27-18/h3-4,8-13,17H,5,7,14H2,1H3,(H3,25,26)(H,29,30)(H,27,28,33)/t17-/m0/s1

IUPAC Name

4-{2-[(2S)-1-(but-2-ynoyl)pyrrolidin-2-yl]-5-carbamimidoyl-1H-imidazol-4-yl}-N-(pyridin-2-yl)benzamide

SMILES

CC#CC(=O)N1CCC[C@H]1C1=NC(=C(N1)C(N)=N)C1=CC=C(C=C1)C(=O)NC1=CC=CC=N1

Reactions

Acalabrutinib

Acalabrutinib M37 Metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0019100000-db56dd63d919bd75c2c3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-4019400000-8853918cd475f17b5382
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-057j-0037900000-ab20e90757fcf63693e1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-5053900000-5725298c43e035746c12
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-069u-1039400000-7520370d7bbfab4c6609
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9226400000-a2bff71df239087be4b2

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	197.03944	predicted	DeepCCS 1.0 (2019)
[M+H]+	199.43503	predicted	DeepCCS 1.0 (2019)
[M+Na]+	205.34755	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0145 mg/mL	ALOGPS
logP	1.6	ALOGPS
logP	-0.94	Chemaxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	7.44	Chemaxon
pKa (Strongest Basic)	15.13	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	140.85 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	137.09 m³·mol^-1	Chemaxon
Polarizability	48.43 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 M37 Metabolite

Structure for Acalabrutinib M37 Metabolite

Collision Cross Sections (CCS)