NSI-189 phosphateProduct ingredient for NSI-189
- Name
- NSI-189 phosphate
- Drug Entry
- NSI-189
NSI-189 is under investigation in clinical trial NCT02695472 (Study of NSI-189 for Major Depressive Disorder).
- Accession Number
- DBSALT003242
- Structure
Structure for NSI-189 phosphate (DBSALT003242)
- Synonyms
- (4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyridin-3-yl]methanone;phosphoric acid
- UNII
- HX0VO60T62
- CAS Number
- 1270138-41-4
- Weight
- Average: 464.503
Monoisotopic: 464.218857177 - Chemical Formula
- C22H33N4O5P
- InChI Key
- LWHMGALTTIYPJU-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H30N4O.H3O4P/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19;1-5(2,3)4/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24);(H3,1,2,3,4)
- IUPAC Name
- 3-(4-benzylpiperazine-1-carbonyl)-N-(3-methylbutyl)pyridin-2-amine; phosphoric acid
- SMILES
- OP(O)(O)=O.CC(C)CCNC1=C(C=CC=N1)C(=O)N1CCN(CC2=CC=CC=C2)CC1
- External Links
- ChemSpider
- 32699802
- ChEMBL
- CHEMBL4297309
- Predicted Properties
Property Value Source Water Solubility 0.129 mg/mL ALOGPS logP 3.38 ALOGPS logP 3.95 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 18.9 Chemaxon pKa (Strongest Basic) 6.76 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 48.47 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 112.37 m3·mol-1 Chemaxon Polarizability 42.35 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