Metabolite ENB577b
- Name
- ENB577b
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 577.656
Monoisotopic: 577.273321757 - Chemical Formula
- C31H35F2N6O3
- InChI Key
- RSYJOGVPJYVAAG-UHFFFAOYSA-O
- InChI
- InChI=1S/C31H34F2N6O3/c1-38-8-9-39(18-29(38)40)24-3-4-25(28(17-24)34-23-6-10-42-11-7-23)31(41)35-30-26-15-19(2-5-27(26)36-37-30)12-20-13-21(32)16-22(33)14-20/h2-5,13-17,23,29,34,40H,6-12,18H2,1H3,(H2,35,36,37,41)/p+1
- IUPAC Name
- 4-[4-({5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}carbamoyl)-3-[(oxan-4-yl)amino]phenyl]-2-hydroxy-1-methylpiperazin-1-ium
- SMILES
- [H][N+]1(C)CCN(CC1O)C1=CC=C(C(=O)NC2=NNC3=CC=C(CC4=CC(F)=CC(F)=C4)C=C23)C(NC2CCOCC2)=C1
- Reactions
- Entrectinib ENB577b
- ENB577b ENB753
- Entrectinib ENB577b
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 232.05177 predictedDeepCCS 1.0 (2019) [M+H]+ 234.01546 predictedDeepCCS 1.0 (2019) [M+Na]+ 239.92824 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00339 mg/mL ALOGPS logP 2.69 ALOGPS logP 5.03 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 12.34 Chemaxon pKa (Strongest Basic) 6.44 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 106.95 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 173.28 m3·mol-1 Chemaxon Polarizability 61.34 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon