Metabolite Tazemetostat Desethyl Metabolite (EPZ-6930)

Name

Tazemetostat Desethyl Metabolite (EPZ-6930)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

02473RPZ50

CAS number

Not Available

Weight

Average: 544.696
Monoisotopic: 544.304955784

Chemical Formula

C₃₂H₄₀N₄O₄

InChI Key

HKMWGEDYIRAFJN-UHFFFAOYSA-N

InChI

InChI=1S/C32H40N4O4/c1-21-16-22(2)34-32(38)29(21)19-33-31(37)28-17-26(18-30(23(28)3)35-27-8-12-39-13-9-27)25-6-4-24(5-7-25)20-36-10-14-40-15-11-36/h4-7,16-18,27,35H,8-15,19-20H2,1-3H3,(H,33,37)(H,34,38)

IUPAC Name

N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-4-methyl-4'-[(morpholin-4-yl)methyl]-5-[(oxan-4-yl)amino]-[1,1'-biphenyl]-3-carboxamide

SMILES

CC1=CC(C)=C(CNC(=O)C2=CC(=CC(NC3CCOCC3)=C2C)C2=CC=C(CN3CCOCC3)C=C2)C(=O)N1

Reactions

Tazemetostat

Tazemetostat Desethyl Metabolite (EPZ-6930)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0001190000-6110ef4405c4b0101865
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0000190000-ab0e6b9ce1d0976b9f23
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002b-0001390000-75d19fe39bdad62c1b8f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-0100940000-d3c0b5529f24ea013da5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052n-4419560000-d6a6cb501cb6754648ed
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0016-9023430000-0d246263cee47650186a

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	223.78307	predicted	DeepCCS 1.0 (2019)
[M+H]+	226.17863	predicted	DeepCCS 1.0 (2019)
[M+Na]+	232.09117	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 58947451
ZINC: ZINC000205714518

Predicted Properties

Property	Value	Source
Water Solubility	0.00927 mg/mL	ALOGPS
logP	3.62	ALOGPS
logP	2.46	Chemaxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.64	Chemaxon
pKa (Strongest Basic)	7.19	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	91.93 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	162.51 m³·mol^-1	Chemaxon
Polarizability	62.1 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 Tazemetostat Desethyl Metabolite (EPZ-6930)

Structure for Tazemetostat Desethyl Metabolite (EPZ-6930)

Collision Cross Sections (CCS)