Metabolite Acalabrutinib M14 Metabolite (ACP-5825)

Name

Acalabrutinib M14 Metabolite (ACP-5825)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

8I3QYV605N

CAS number

Not Available

Weight

Average: 481.516
Monoisotopic: 481.186237629

Chemical Formula

C₂₆H₂₃N₇O₃

InChI Key

JLQHSMSOSJOYDH-AVRDEDQJSA-N

InChI

InChI=1S/C26H23N7O3/c1-2-5-20(35)32-14-11-18(34)22(32)25-31-21(23-24(27)29-13-15-33(23)25)16-7-9-17(10-8-16)26(36)30-19-6-3-4-12-28-19/h3-4,6-10,12-13,15,18,22,34H,11,14H2,1H3,(H2,27,29)(H,28,30,36)/t18-,22-/m0/s1

IUPAC Name

4-{8-amino-3-[(2R,3S)-1-(but-2-ynoyl)-3-hydroxypyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide

SMILES

CC#CC(=O)N1CC[C@H](O)[C@H]1C1=NC(=C2N1C=CN=C2N)C1=CC=C(C=C1)C(=O)NC1=CC=CC=N1

Reactions

Acalabrutinib

Acalabrutinib M14 Metabolite (ACP-5825)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-1001900000-036686df1a94a192d0c0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0009200000-7a92bdec3facfac38443
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0019200000-39e3434277012257f9c6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0005-3007900000-17ac3966fe02f731806c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dr-4019100000-801228c08a38fe2f1ee9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9168500000-c935298f1151df6ce779

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	197.6699	predicted	DeepCCS 1.0 (2019)
[M+H]+	200.06546	predicted	DeepCCS 1.0 (2019)
[M+Na]+	205.978	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0154 mg/mL	ALOGPS
logP	1.7	ALOGPS
logP	1.41	Chemaxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	14.08	Chemaxon
pKa (Strongest Basic)	4.57	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	138.74 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	137.03 m³·mol^-1	Chemaxon
Polarizability	51.74 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Acalabrutinib M14 Metabolite (ACP-5825)

Structure for Acalabrutinib M14 Metabolite (ACP-5825)

Collision Cross Sections (CCS)