Metabolite NBI-136110
- Name
- NBI-136110
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- AY9I4R7D1F
- CAS number
- Not Available
- Weight
- Average: 434.577
Monoisotopic: 434.278072332 - Chemical Formula
- C24H38N2O5
- InChI Key
- RPHPRWCGGJGIHI-WGQQHEPDSA-N
- InChI
- InChI=1S/C24H38N2O5/c1-14(2)9-16-13-26-8-7-15-10-20(29-5)21(30-6)11-17(15)18(26)12-19(16)31-23(27)22(25)24(3,4)28/h10-11,14,16,18-19,22,28H,7-9,12-13,25H2,1-6H3/t16-,18-,19-,22-/m1/s1
- IUPAC Name
- (2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl (2S)-2-amino-3-hydroxy-3-methylbutanoate
- SMILES
- COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)(C)O)[C@H](CC(C)C)CN3CCC2=C1
- Reactions
- Valbenazine NBI-136110
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 202.94159 predictedDeepCCS 1.0 (2019) [M+H]+ 205.33716 predictedDeepCCS 1.0 (2019) [M+Na]+ 211.24968 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 81367900
- ChEMBL
- CHEMBL2364639
- Predicted Properties
Property Value Source Water Solubility 0.104 mg/mL ALOGPS logP 2.78 ALOGPS logP 2.41 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 14.46 Chemaxon pKa (Strongest Basic) 8.37 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 94.25 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 120 m3·mol-1 Chemaxon Polarizability 49.91 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