Metabolite Belinostat glucuronide

Name

Belinostat glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

7W03E88X74

CAS number

Not Available

Weight

Average: 318.35
Monoisotopic: 318.067428113

Chemical Formula

C₁₅H₁₄N₂O₄S

InChI Key

NCNRHFGMJRPRSK-MDZDMXLPSA-N

InChI

InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+

IUPAC Name

(2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide

SMILES

ONC(=O)\C=C\C1=CC=CC(=C1)S(=O)(=O)NC1=CC=CC=C1

Reactions

Belinostat

Belinostat glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0f76-4962000000-61b20f9db80c671490a7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0392000000-4f0e2cc22b98d858caad
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-5f3d4145b63d7f58a6c3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kv0-0970000000-57fed7c31ac879f95486
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0690000000-0b96b03a5f3238207db3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-2900000000-bbae4690ac35961c3558
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-7930000000-d58b23faa1cfa1c47c21
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00p3-0493000000-3bac3f3647de243e4547
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0091000000-2e17f4c93f9ad992d8f9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00o0-0910000000-f1758be46a83de0652ed
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a7l-3691000000-c9e4d3918084eb87c48d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-2900000000-710296e0a53028c6e41f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002f-5900000000-f304696841dedb347577
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	195.365164	predicted	DarkChem Lite v0.1.0
[M-H]-	170.64265	predicted	DeepCCS 1.0 (2019)
[M-H]-	195.365164	predicted	DarkChem Lite v0.1.0
[M-H]-	170.64265	predicted	DeepCCS 1.0 (2019)
[M+H]+	197.046664	predicted	DarkChem Lite v0.1.0
[M+H]+	173.00066	predicted	DeepCCS 1.0 (2019)
[M+H]+	197.046664	predicted	DarkChem Lite v0.1.0
[M+H]+	173.00066	predicted	DeepCCS 1.0 (2019)
[M+Na]+	194.908964	predicted	DarkChem Lite v0.1.0
[M+Na]+	180.05736	predicted	DeepCCS 1.0 (2019)
[M+Na]+	194.908964	predicted	DarkChem Lite v0.1.0
[M+Na]+	180.05736	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 5293831
BindingDB: 25150
ChEBI: 61076
ChEMBL: CHEMBL408513
ZINC: ZINC000003818726
PDBe Ligand: 5OG

Predicted Properties

Property	Value	Source
Water Solubility	0.0285 mg/mL	ALOGPS
logP	1.83	ALOGPS
logP	1.81	Chemaxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.82	Chemaxon
pKa (Strongest Basic)	-5.1	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	95.5 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	83.48 m³·mol^-1	Chemaxon
Polarizability	30.99 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Belinostat glucuronide

Structure for Belinostat glucuronide

Collision Cross Sections (CCS)