Metabolite Ponesimod M12 Metabolite (ACT-204426)
- Name
- Ponesimod M12 Metabolite (ACT-204426)
- Description
- Not Available
- Structure
Structure for Ponesimod M12 Metabolite (ACT-204426)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 474.96
Monoisotopic: 474.1016207 - Chemical Formula
- C23H23ClN2O5S
- InChI Key
- MUIMNXWZUPCHLV-ZKFKVELASA-N
- InChI
- InChI=1S/C23H23ClN2O5S/c1-3-10-25-23-26(17-7-5-4-6-14(17)2)21(28)20(32-23)12-15-8-9-19(16(24)11-15)31-13-18(27)22(29)30/h4-9,11-12,18,27H,3,10,13H2,1-2H3,(H,29,30)/b20-12-,25-23-/t18-/m0/s1
- IUPAC Name
- (2S)-3-(2-chloro-4-{[(2Z,5Z)-3-(2-methylphenyl)-4-oxo-2-(propylimino)-1,3-thiazolidin-5-ylidene]methyl}phenoxy)-2-hydroxypropanoic acid
- SMILES
- CCC\N=C1/S\C(=C/C2=CC=C(OC[C@H](O)C(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]- 200.6854 predictedDeepCCS 1.0 (2019) [M+H]+ 203.08095 predictedDeepCCS 1.0 (2019) [M+Na]+ 209.0797 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00337 mg/mL ALOGPS logP 4.19 ALOGPS logP 4.81 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 3.18 Chemaxon pKa (Strongest Basic) 0.91 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 99.43 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 125.55 m3·mol-1 Chemaxon Polarizability 49.63 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon