Metabolite ENB579b
- Name
- ENB579b
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 578.665
Monoisotopic: 578.281695369 - Chemical Formula
- C31H36F2N6O3
- InChI Key
- UMNQRIQWJLVQPN-UHFFFAOYSA-N
- InChI
- InChI=1S/C31H36F2N6O3/c1-39(41)10-8-38(9-11-39)25-3-4-26(29(19-25)34-24-6-12-42-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,31,34,40H,6-14H2,1H3,(H2,35,36,37)
- IUPAC Name
- 4-{4-[({5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}amino)(hydroxy)methyl]-3-[(oxan-4-yl)amino]phenyl}-1-methylpiperazin-1-ium-1-olate
- SMILES
- C[N+]1([O-])CCN(CC1)C1=CC=C(C(O)NC2=NNC3=CC=C(CC4=CC(F)=CC(F)=C4)C=C23)C(NC2CCOCC2)=C1
- Reactions
- Entrectinib ENB577c
- ENB577c ENB579b
- Entrectinib ENB577c
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 229.19289 predictedDeepCCS 1.0 (2019) [M+H]+ 231.38115 predictedDeepCCS 1.0 (2019) [M+Na]+ 237.29427 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.014 mg/mL ALOGPS logP 2.93 ALOGPS logP 3.37 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 12.13 Chemaxon pKa (Strongest Basic) 4.23 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 108.5 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 163.59 m3·mol-1 Chemaxon Polarizability 61.01 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon