Metabolite Acalabrutinib M7 Metabolite (ACP-5531)

Name

Acalabrutinib M7 Metabolite (ACP-5531)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 643.72
Monoisotopic: 643.232536373

Chemical Formula

C₃₁H₃₃N₉O₅S

InChI Key

SABSCBURWCAQPS-NVELYFHPSA-N

InChI

InChI=1S/C31H33N9O5S/c1-18(46-17-21(32)31(45)36-16-25(42)43)15-24(41)39-13-4-5-22(39)29-38-26(27-28(33)35-12-14-40(27)29)19-7-9-20(10-8-19)30(44)37-23-6-2-3-11-34-23/h2-3,6-12,14-15,21-22H,4-5,13,16-17,32H2,1H3,(H2,33,35)(H,36,45)(H,42,43)(H,34,37,44)/b18-15-/t21-,22+/m1/s1

IUPAC Name

2-[(2S)-2-amino-3-{[(2Z)-4-[(2S)-2-(8-amino-1-{4-[(pyridin-2-yl)carbamoyl]phenyl}imidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]-4-oxobut-2-en-2-yl]sulfanyl}propanamido]acetic acid

SMILES

C\C(SC[C@@H](N)C(=O)NCC(O)=O)=C\C(=O)N1CCC[C@H]1C1=NC(=C2N1C=CN=C2N)C1=CC=C(C=C1)C(=O)NC1=CC=CC=N1

Reactions

Acalabrutinib

Acalabrutinib M5 Metabolite (ACP-5530)
- Acalabrutinib M5 Metabolite (ACP-5530)
  
  Acalabrutinib M7 Metabolite (ACP-5531)
  - Acalabrutinib M7 Metabolite (ACP-5531)
    
    Acalabrutinib M10 Metabolite (ACP-5461)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-2010393000-53a9b5306a153927f969
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006w-5411914000-4034279acf528134e01e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zfs-0000972000-d13f4f8a3ad7e746fd74
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006y-9200114000-79cc9c31defa56c26aa0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006x-9202221000-ca1e335ec775fb8213b7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-008a-3115952000-1a556ef5b35d101c183f

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	241.5386	predicted	DeepCCS 1.0 (2019)
[M+H]+	243.36351	predicted	DeepCCS 1.0 (2019)
[M+Na]+	248.96931	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0178 mg/mL	ALOGPS
logP	0.09	ALOGPS
logP	-2.3	Chemaxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.64	Chemaxon
pKa (Strongest Basic)	8.01	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	210.93 Å²	Chemaxon
Rotatable Bond Count	11	Chemaxon
Refractivity	177.08 m³·mol^-1	Chemaxon
Polarizability	67.1 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Acalabrutinib M7 Metabolite (ACP-5531)

Structure for Acalabrutinib M7 Metabolite (ACP-5531)

Collision Cross Sections (CCS)