Metabolite Desmethyl-dabrafenib

Name

Desmethyl-dabrafenib

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

3EHQ1EWE0D

CAS number

Not Available

Weight

Average: 505.53
Monoisotopic: 505.085401677

Chemical Formula

C₂₂H₁₈F₃N₅O₂S₂

InChI Key

MQEHPCURISZMGR-UHFFFAOYSA-N

InChI

InChI=1S/C22H18F3N5O2S2/c1-11(2)21-29-18(19(33-21)16-9-10-27-22(26)28-16)12-5-3-8-15(17(12)25)30-34(31,32)20-13(23)6-4-7-14(20)24/h3-11,30H,1-2H3,(H2,26,27,28)

IUPAC Name

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

SMILES

CC(C)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	splash10-0a4i-0000090000-78d9bd909a332dd3a062
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0300290000-9b3c1174f5247198bd65
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-2100920000-78586fb16ed499bebaa4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ikc-0114910000-0e261e1e7bad2865acc2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0300950000-ad21f912611261475fd0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-2960800000-b1ed4826cda5bd371e54

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	199.67369	predicted	DeepCCS 1.0 (2019)
[M+H]+	202.06926	predicted	DeepCCS 1.0 (2019)
[M+Na]+	207.98177	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0251052
ChemSpider: 32702105

Predicted Properties

Property	Value	Source
logP	4.9	Chemaxon
pKa (Strongest Acidic)	7.16	Chemaxon
pKa (Strongest Basic)	2.98	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	110.86 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	123.01 m³·mol^-1	Chemaxon
Polarizability	47.77 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	No	Chemaxon

Metabolite Desmethyl-dabrafenib

Structure for Desmethyl-dabrafenib

Collision Cross Sections (CCS)