Metabolite Pacritinib M2 metabolite

Name

Pacritinib M2 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

UD78C37Y28

CAS number

Not Available

Weight

Average: 375.428
Monoisotopic: 375.158291548

Chemical Formula

C₂₂H₂₁N₃O₃

InChI Key

UVANEUUATLLBKA-OWOJBTEDSA-N

InChI

InChI=1S/C22H21N3O3/c26-21-7-6-19-13-18(21)15-28-11-2-1-10-27-14-16-4-3-5-17(12-16)20-8-9-23-22(24-19)25-20/h1-9,12-13,26H,10-11,14-15H2,(H,23,24,25)/b2-1+

IUPAC Name

(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.1^{2,6}.1^{8,12}]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-11-ol

SMILES

OC1=CC=C2NC3=NC=CC(=N3)C3=CC(COC\C=C\COCC1=C2)=CC=C3

Reactions

Pacritinib

Pacritinib M2 metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-87f8d88b7b1ec30fb2df
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-1d3a2748951b12e9f8f8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-23e5cf57ca29c63ece5d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-3c94524fa59ada9ac012
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0089-0009000000-7a156c70571186713c12
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-007k-0009000000-ab9f789c6290846a4651

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	198.40858	predicted	DeepCCS 1.0 (2019)
[M+H]+	200.7666	predicted	DeepCCS 1.0 (2019)
[M+Na]+	207.52144	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 28665566
BindingDB: 50400295
ZINC: ZINC000095575889

Predicted Properties

Property	Value	Source
Water Solubility	0.0441 mg/mL	ALOGPS
logP	3.93	ALOGPS
logP	4.01	Chemaxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.81	Chemaxon
pKa (Strongest Basic)	2.22	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	76.5 Å²	Chemaxon
Rotatable Bond Count	0	Chemaxon
Refractivity	109.38 m³·mol^-1	Chemaxon
Polarizability	39.13 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Pacritinib M2 metabolite

Structure for Pacritinib M2 metabolite

Collision Cross Sections (CCS)