Metabolite Carboxy-dabrafenib

Name

Carboxy-dabrafenib

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

K8LO461TMR

CAS number

Not Available

Weight

Average: 549.54
Monoisotopic: 549.075230917

Chemical Formula

C₂₃H₁₈F₃N₅O₄S₂

InChI Key

HYPIMGBMLINCMM-UHFFFAOYSA-N

InChI

InChI=1S/C23H18F3N5O4S2/c1-23(2,21(32)33)20-30-17(18(36-20)15-9-10-28-22(27)29-15)11-5-3-8-14(16(11)26)31-37(34,35)19-12(24)6-4-7-13(19)25/h3-10,31H,1-2H3,(H,32,33)(H2,27,28,29)

IUPAC Name

2-[5-(2-aminopyrimidin-4-yl)-4-[3-(2,6-difluorobenzenesulfonamido)-2-fluorophenyl]-1,3-thiazol-2-yl]-2-methylpropanoic acid

SMILES

CC(C)(C(O)=O)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	splash10-0udi-0000090000-1bab7030010150fcc760
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0000930000-126644fe44d6c4bcb72e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0200190000-54fcf41304f7f1d13d7c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ue9-0000790000-18542c443aaae4332c33
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-08g0-0005930000-aa180846deff4fe02663
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00bl-0671910000-82515eee6cc782e6be77

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	209.71371	predicted	DeepCCS 1.0 (2019)
[M+H]+	212.03807	predicted	DeepCCS 1.0 (2019)
[M+Na]+	217.91504	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0259608
ChemSpider: 32700062

Predicted Properties

Property	Value	Source
logP	4.42	Chemaxon
pKa (Strongest Acidic)	4.27	Chemaxon
pKa (Strongest Basic)	2.82	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	148.16 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	129.23 m³·mol^-1	Chemaxon
Polarizability	50.75 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 Carboxy-dabrafenib

Structure for Carboxy-dabrafenib

Collision Cross Sections (CCS)