Nesuparib monocitrateProduct ingredient for Nesuparib
- Name
- Nesuparib monocitrate
- Drug Entry
- Nesuparib
- Accession Number
- DBSALT003417
- Structure
Structure for Nesuparib monocitrate (DBSALT003417)
- Synonyms
- 6-(4-((5-OXO-1,2,3,4,5,6-HEXAHYDROBENZO(H)(1,6)NAPHTHYRIDIN-8-YL)METHYL)PIPERAZIN-1-YL)NICOTINONITRILE MONOCITRATE / 6-(4-((5-oxo-1,2,3,4,5,6-hexahydrobenzo[h][1,6]naphthyridin-8-yl)methyl)piperazin-1-yl)nicotinonitrile mono citrate / JPI-547 MONOCITRATE
- UNII
- 5GB5K3SD5Y
- CAS Number
- Not Available
- Weight
- Average: 592.609
Monoisotopic: 592.228162014 - Chemical Formula
- C29H32N6O8
- InChI Key
- KQYIBWDRHVPYQR-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H24N6O.C6H8O7/c24-13-17-4-6-21(26-14-17)29-10-8-28(9-11-29)15-16-3-5-18-20(12-16)27-23(30)19-2-1-7-25-22(18)19;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,12,14,25H,1-2,7-11,15H2,(H,27,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
- IUPAC Name
- 2-hydroxypropane-1,2,3-tricarboxylic acid; 6-[4-({5-oxo-1H,2H,3H,4H,5H,6H-benzo[h]1,6-naphthyridin-8-yl}methyl)piperazin-1-yl]pyridine-3-carbonitrile
- SMILES
- OC(=O)CC(O)(CC(O)=O)C(O)=O.O=C1NC2=CC(CN3CCN(CC3)C3=NC=C(C=C3)C#N)=CC=C2C2=C1CCCN2
- External Links
- Not Available
- Predicted Properties
Property Value Source logP 1.92 Chemaxon pKa (Strongest Acidic) 10.86 Chemaxon pKa (Strongest Basic) 8.11 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 84.29 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 119.8 m3·mol-1 Chemaxon Polarizability 44.69 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon