Metabolite M30-Dabrafenib

Name
M30-Dabrafenib
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 551.52
Monoisotopic: 551.054495472
Chemical Formula
C22H16F3N5O5S2
InChI Key
VEBWVRCMDVTTBH-UHFFFAOYSA-N
InChI
InChI=1S/C22H16F3N5O5S2/c23-12-4-2-5-13(24)19(12)37(34,35)30-14-6-1-3-10(16(14)25)17-18(15-7-8-27-22(26)28-15)36-20(29-17)11(9-31)21(32)33/h1-8,11,30-31H,9H2,(H,32,33)(H2,26,27,28)
IUPAC Name
2-[5-(2-aminopyrimidin-4-yl)-4-[3-(2,6-difluorobenzenesulfonamido)-2-fluorophenyl]-1,3-thiazol-2-yl]-3-hydroxypropanoic acid
SMILES
NC1=NC=CC(=N1)C1=C(N=C(S1)C(CO)C(O)=O)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0000090000-92b7daceb24d4404026e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01px-3301970000-bd43bda664540c2ac6ab
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-0000190000-513ea16be7fd8f767f9e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0w29-0002930000-1e7e51daa6c4770ac678
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0k9i-0000930000-b06630454c09f0391d1b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-4961710000-c976fac0df9e752bb4c1
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-208.59166
predicted
DeepCCS 1.0 (2019)
[M+H]+210.98721
predicted
DeepCCS 1.0 (2019)
[M+Na]+218.0191
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
logP2.56Chemaxon
pKa (Strongest Acidic)4.17Chemaxon
pKa (Strongest Basic)2.81Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area168.39 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity126.5 m3·mol-1Chemaxon
Polarizability49.65 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon