Metabolite M1 (Macitentan)
- Name
- M1 (Macitentan)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 722.32
Monoisotopic: 719.948488 - Chemical Formula
- C22H22Br2N6O10S
- InChI Key
- XDXDAMUBLZCGSZ-YEBSBHECSA-N
- InChI
- InChI=1S/C22H22Br2N6O10S/c23-11-3-1-10(2-4-11)13-18(27-9-28-19(13)38-5-6-39-22-25-7-12(24)8-26-22)29-41(36,37)30-20-16(33)14(31)15(32)17(40-20)21(34)35/h1-4,7-9,14-17,20,30-33H,5-6H2,(H,34,35)(H,27,28,29)/t14-,15-,16+,17-,20?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-({[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]sulfamoyl}amino)-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- O[C@@H]1[C@@H](O)C(NS(=O)(=O)NC2=C(C(OCCOC3=NC=C(Br)C=N3)=NC=N2)C2=CC=C(Br)C=C2)O[C@@H]([C@H]1O)C(O)=O
- Reactions
- Macitentan M6
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 221.02684 predictedDeepCCS 1.0 (2019) [M+H]+ 223.42238 predictedDeepCCS 1.0 (2019) [M+Na]+ 229.28377 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.451 mg/mL ALOGPS logP 1.41 ALOGPS logP 0.71 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 2.78 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 15 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 235.44 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 145.24 m3·mol-1 Chemaxon Polarizability 60.89 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon