Metabolite Ponesimod M13 Metabolite (ACT-338275)
- Name
- Ponesimod M13 Metabolite (ACT-338275)
- Description
- Not Available
- Structure
Structure for Ponesimod M13 Metabolite (ACT-338275)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 458.96
Monoisotopic: 458.1067061 - Chemical Formula
- C23H23ClN2O4S
- InChI Key
- FRZRSUFHBQCZSJ-WBUAKJRLSA-N
- InChI
- InChI=1S/C23H23ClN2O4S/c1-3-11-25-23-26(18-7-5-4-6-15(18)2)22(29)20(31-23)14-16-8-9-19(17(24)13-16)30-12-10-21(27)28/h4-9,13-14H,3,10-12H2,1-2H3,(H,27,28)/b20-14-,25-23-
- IUPAC Name
- 3-(2-chloro-4-{[(2Z,5Z)-3-(2-methylphenyl)-4-oxo-2-(propylimino)-1,3-thiazolidin-5-ylidene]methyl}phenoxy)propanoic acid
- SMILES
- CCC\N=C1/S\C(=C/C2=CC=C(OCCC(O)=O)C(Cl)=C2)C(=O)N1C1=CC=CC=C1C
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 204.84625 predictedDeepCCS 1.0 (2019) [M+H]+ 207.20427 predictedDeepCCS 1.0 (2019) [M+Na]+ 214.4377 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00144 mg/mL ALOGPS logP 5.04 ALOGPS logP 5.52 Chemaxon logS -5.5 ALOGPS pKa (Strongest Acidic) 3.7 Chemaxon pKa (Strongest Basic) 0.91 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 79.2 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 124.21 m3·mol-1 Chemaxon Polarizability 48.76 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon