Metabolite DM-3411
- Name
- DM-3411
- Description
- Not Available
- Structure
Structure for DM-3411
- Synonyms
- Brexpiprazole S-oxide
- UNII
- N22UPQ09R0
- CAS number
- 1191900-51-2
- Weight
- Average: 449.57
Monoisotopic: 449.177312915 - Chemical Formula
- C25H27N3O3S
- InChI Key
- VJYXYAVCCLPIPM-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H27N3O3S/c29-25-9-7-19-6-8-20(18-22(19)26-25)31-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-32(24)30/h3-10,17-18H,1-2,11-16H2,(H,26,29)
- IUPAC Name
- 4-(4-{4-[(2-oxo-1,2-dihydroquinolin-7-yl)oxy]butyl}piperazin-1-yl)-1H-1-benzothiophen-1-ium-1-olate
- SMILES
- [O-][S+]1C=CC2=C1C=CC=C2N1CCN(CCCCOC2=CC3=C(C=CC(=O)N3)C=C2)CC1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 194.26941 predictedDeepCCS 1.0 (2019) [M+H]+ 196.62741 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.81026 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 52085699
- Predicted Properties
Property Value Source logP 2.87 Chemaxon pKa (Strongest Acidic) 13.56 Chemaxon pKa (Strongest Basic) 8.07 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 61.88 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 133.59 m3·mol-1 Chemaxon Polarizability 50.06 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon