Metabolite Pacritinib M1 metabolite
- Name
- Pacritinib M1 metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 9J4QL2SP4U
- CAS number
- Not Available
- Weight
- Average: 486.572
Monoisotopic: 486.226705462 - Chemical Formula
- C28H30N4O4
- InChI Key
- HWPAUBMGDYJWHS-OWOJBTEDSA-N
- InChI
- InChI=1S/C28H30N4O4/c33-27-7-4-12-32(27)13-16-36-26-9-8-24-18-23(26)20-35-15-2-1-14-34-19-21-5-3-6-22(17-21)25-10-11-29-28(30-24)31-25/h1-3,5-6,8-11,17-18H,4,7,12-16,19-20H2,(H,29,30,31)/b2-1+
- 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-2-one
- SMILES
- O=C1CCCN1CCOC1=CC=C2NC3=NC=CC(=N3)C3=CC(COC\C=C\COCC1=C2)=CC=C3
- Reactions
- Pacritinib Pacritinib M1 metabolite
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 216.61195 predictedDeepCCS 1.0 (2019) [M+H]+ 218.96996 predictedDeepCCS 1.0 (2019) [M+Na]+ 225.06311 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 28661495
- BindingDB
- 50400310
- ZINC
- ZINC000095571692
- Predicted Properties
Property Value Source Water Solubility 0.055 mg/mL ALOGPS logP 4.17 ALOGPS logP 3.62 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 14.1 Chemaxon pKa (Strongest Basic) 2.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 85.81 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 139.05 m3·mol-1 Chemaxon Polarizability 52.53 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