Metabolite ENB547
- Name
- ENB547
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 547.63
Monoisotopic: 547.262757073 - Chemical Formula
- C30H33F2N6O2
- InChI Key
- SKXAZUOZHANICG-UHFFFAOYSA-O
- InChI
- InChI=1S/C30H32F2N6O2/c31-21-14-20(15-22(32)17-21)13-19-1-4-27-26(16-19)29(37-36-27)35-30(39)25-3-2-24(38-9-7-33-8-10-38)18-28(25)34-23-5-11-40-12-6-23/h1-4,14-18,23,33-34H,5-13H2,(H2,35,36,37,39)/p+1
- IUPAC Name
- N-[2-({5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}carbamoyl)-5-(piperazin-1-yl)phenyl]oxan-4-aminium
- SMILES
- FC1=CC(CC2=CC=C3NN=C(NC(=O)C4=CC=C(C=C4[NH2+]C4CCOCC4)N4CCNCC4)C3=C2)=CC(F)=C1
- Reactions
- Entrectinib ENB547
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 222.40953 predictedDeepCCS 1.0 (2019) [M+H]+ 224.8051 predictedDeepCCS 1.0 (2019) [M+Na]+ 230.71764 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00179 mg/mL ALOGPS logP 2.74 ALOGPS logP 5.02 Chemaxon logS -5.5 ALOGPS pKa (Strongest Acidic) 12.4 Chemaxon pKa (Strongest Basic) 8.85 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 98.89 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 165.58 m3·mol-1 Chemaxon Polarizability 58.48 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