Metabolite Hydroxy-dabrafenib

Name

Hydroxy-dabrafenib

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

2N549WYF8O

CAS number

Not Available

Weight

Average: 535.56
Monoisotopic: 535.095966361

Chemical Formula

C₂₃H₂₀F₃N₅O₃S₂

InChI Key

XUORVRVRUPDXCP-UHFFFAOYSA-N

InChI

InChI=1S/C23H20F3N5O3S2/c1-23(2,11-32)21-30-18(19(35-21)16-9-10-28-22(27)29-16)12-5-3-8-15(17(12)26)31-36(33,34)20-13(24)6-4-7-14(20)25/h3-10,31-32H,11H2,1-2H3,(H2,27,28,29)

IUPAC Name

N-{3-[5-(2-aminopyrimidin-4-yl)-2-(1-hydroxy-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzene-1-sulfonamide

SMILES

CC(C)(CO)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1

Reactions

Dabrafenib

Hydroxy-dabrafenib
- Hydroxy-dabrafenib
  
  Carboxy-dabrafenib
  - Carboxy-dabrafenib
    
    Desmethyl-dabrafenib
    - Desmethyl-dabrafenib
      
      M31-Dabrafenib
    - Desmethyl-dabrafenib
      
      M30-Dabrafenib

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0000090000-7b55651b8c20dfb099fc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01q9-0000790000-8df730c15f375a54975f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0200190000-d1b42354da7a3e1783d5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-1100590000-7c11ebb18b6797ac5740
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002u-1106940000-ad50fa184cee1d013e28
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004u-4862910000-32806746fe5d606ad4b7

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	205.72734	predicted	DeepCCS 1.0 (2019)
[M+H]+	208.1229	predicted	DeepCCS 1.0 (2019)
[M+Na]+	214.22455	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0259443
ChemSpider: 32701904

Predicted Properties

Property	Value	Source
logP	4.18	Chemaxon
pKa (Strongest Acidic)	7.16	Chemaxon
pKa (Strongest Basic)	2.95	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	131.09 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	129.29 m³·mol^-1	Chemaxon
Polarizability	50.51 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Hydroxy-dabrafenib

Structure for Hydroxy-dabrafenib

Collision Cross Sections (CCS)