Metabolite Pacritinib M3 metabolite
- Name
- Pacritinib M3 metabolite
- Description
- Not Available
- Structure
Structure for Pacritinib M3 metabolite
- Synonyms
- Not Available
- UNII
- HDP2BY9U63
- CAS number
- Not Available
- Weight
- Average: 488.588
Monoisotopic: 488.242355526 - Chemical Formula
- C28H32N4O4
- InChI Key
- KEKQGLNEXHISDW-ONEGZZNKSA-N
- InChI
- InChI=1S/C28H32N4O4/c33-32(12-1-2-13-32)14-17-36-27-9-8-25-19-24(27)21-35-16-4-3-15-34-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3+
- IUPAC Name
- 1-{2-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.1^{2,6}.1^{8,12}]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-11-yloxy]ethyl}pyrrolidin-1-ium-1-olate
- SMILES
- [O-][N+]1(CCOC2=CC=C3NC4=NC=CC(=N4)C4=CC(COC\C=C\COCC2=C3)=CC=C4)CCCC1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 224.87169 predictedDeepCCS 1.0 (2019) [M+H]+ 227.22969 predictedDeepCCS 1.0 (2019) [M+Na]+ 233.32304 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00467 mg/mL ALOGPS logP 3.08 ALOGPS logP 3.45 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 14.08 Chemaxon pKa (Strongest Basic) 3.77 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 88.56 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 141.47 m3·mol-1 Chemaxon Polarizability 52.91 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon