Nilotinib hydrochloride monohydrateProduct ingredient for Nilotinib
- Name
- Nilotinib hydrochloride monohydrate
- Drug Entry
- Nilotinib
Nilotinib, also known as AMN107, is a tyrosine kinase inhibitor under investigation as a possible treatment for chronic myelogenous leukemia (CML). A Phase I clinical trial in 2006 showed that this drug was relatively safe and offered significant therapeutic benefits in cases of CML which were found to be resistant to treatment with imatinib (Gleevec), another tyrosine kinase inhibitor used as a first-line treatment for CML.
- Accession Number
- DBSALT001325
- Structure
Structure for Nilotinib hydrochloride monohydrate (DBSALT001325)
- Synonyms
- Not Available
- UNII
- 5JHU0N1R6K
- CAS Number
- 923288-90-8
- Weight
- Average: 584.0
Monoisotopic: 583.1710353 - Chemical Formula
- C28H25ClF3N7O2
- InChI Key
- YCBPQSYLYYBPDW-UHFFFAOYSA-N
- InChI
- InChI=1S/C28H22F3N7O.ClH.H2O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;;/h3-16H,1-2H3,(H,35,39)(H,33,36,37);1H;1H2
- IUPAC Name
- 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide hydrate hydrochloride
- SMILES
- O.Cl.CC1=CN(C=N1)C1=CC(NC(=O)C2=CC=C(C)C(NC3=NC=CC(=N3)C3=CC=CN=C3)=C2)=CC(=C1)C(F)(F)F
- External Links
- ChemSpider
- 25046597
- ChEMBL
- CHEMBL1201740
- Predicted Properties
Property Value Source Water Solubility 0.00201 mg/mL ALOGPS logP 4.51 ALOGPS logP 5.36 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 12.38 Chemaxon pKa (Strongest Basic) 6.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 97.62 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 152.85 m3·mol-1 Chemaxon Polarizability 52.93 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon