Metabolite Acalabrutinib M10 Metabolite (ACP-5461)

Name

Acalabrutinib M10 Metabolite (ACP-5461)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 586.67
Monoisotopic: 586.211072652

Chemical Formula

C₂₉H₃₀N₈O₄S

InChI Key

VFUCKAAXZYKEQD-CWGXQPNUSA-N

InChI

InChI=1S/C29H30N8O4S/c1-17(42-16-20(30)29(40)41)15-23(38)36-13-4-5-21(36)27-35-24(25-26(31)33-12-14-37(25)27)18-7-9-19(10-8-18)28(39)34-22-6-2-3-11-32-22/h2-3,6-12,14-15,20-21H,4-5,13,16,30H2,1H3,(H2,31,33)(H,40,41)(H,32,34,39)/b17-15-/t20-,21+/m1/s1

IUPAC Name

(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}propanoic acid

SMILES

C\C(SC[C@@H](N)C(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	splash10-0006-0001930000-7d58ec1d5a35d2719ab2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-4001900000-d8d970e694653e036feb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4j-9003600000-a918d18820de14527423
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-106r-0002930000-95fead78fe8601441b24
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udl-9003620000-fdc0fb59de58e3830509
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00e9-4019840000-f949d5e8d709e7d30c25

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	226.2379	predicted	DeepCCS 1.0 (2019)
[M+H]+	228.0628	predicted	DeepCCS 1.0 (2019)
[M+Na]+	233.66861	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0166 mg/mL	ALOGPS
logP	0.13	ALOGPS
logP	-1.2	Chemaxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	1.66	Chemaxon
pKa (Strongest Basic)	9.09	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	181.83 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	164.28 m³·mol^-1	Chemaxon
Polarizability	62.07 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Acalabrutinib M10 Metabolite (ACP-5461)

Structure for Acalabrutinib M10 Metabolite (ACP-5461)

Collision Cross Sections (CCS)