Metabolite Pacritinib M4 metabolite
- Name
- Pacritinib M4 metabolite
- Description
- Not Available
- Structure
Structure for Pacritinib M4 metabolite
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 474.605
Monoisotopic: 474.263090971 - Chemical Formula
- C28H34N4O3
- InChI Key
- UCAJAKZLIFHXQZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C28H34N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h5-11,18-19H,1-4,12-17,20-21H2,(H,29,30,31)
- IUPAC Name
- 11-[2-(pyrrolidin-1-yl)ethoxy]-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),21,23-nonaene
- SMILES
- C(CN1CCCC1)OC1=CC=C2NC3=NC=CC(=N3)C3=CC(COCCCCOCC1=C2)=CC=C3
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 217.999 predictedDeepCCS 1.0 (2019) [M+H]+ 220.38188 predictedDeepCCS 1.0 (2019) [M+Na]+ 226.45015 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0388 mg/mL ALOGPS logP 4.69 ALOGPS logP 4.63 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 14.1 Chemaxon pKa (Strongest Basic) 8.86 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 68.74 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 138.62 m3·mol-1 Chemaxon Polarizability 52.84 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