Metabolite O-desmethylbetrixaban

Name
O-desmethylbetrixaban
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
J86KUA84SP
CAS number
Not Available
Weight
Average: 437.88
Monoisotopic: 437.1254672
Chemical Formula
C22H20ClN5O3
InChI Key
XALQAROEPNDIFZ-UHFFFAOYSA-N
InChI
InChI=1S/C22H20ClN5O3/c1-28(2)20(24)13-3-5-14(6-4-13)21(30)26-18-9-8-16(29)11-17(18)22(31)27-19-10-7-15(23)12-25-19/h3-12,24,29H,1-2H3,(H,26,30)(H,25,27,31)
IUPAC Name
N-(5-chloropyridin-2-yl)-2-[4-(N,N-dimethylcarbamimidoyl)benzamido]-5-hydroxybenzamide
SMILES
CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC1=CC=C(O)C=C1C(=O)NC1=CC=C(Cl)C=N1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0901000000-8b5820e59ccacda8d11e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0019-0190800000-9967fa7289576ca66ba5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900300000-49b9a8d9c28dc4cac103
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0951100000-8d0eaf9667298865ba00
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a5i-3432900000-a733d01ffbe2d79b2998
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-7930400000-6df11aaf11d11ac20a63
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-198.76607
predicted
DeepCCS 1.0 (2019)
[M+H]+201.12407
predicted
DeepCCS 1.0 (2019)
[M+Na]+207.21721
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.036 mg/mLALOGPS
logP2.52ALOGPS
logP2.93Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)8.79Chemaxon
pKa (Strongest Basic)11.06Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area118.41 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity133.81 m3·mol-1Chemaxon
Polarizability45.39 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon