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
Thumb
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
ChemSpider
25046597
ChEMBL
CHEMBL1201740
Predicted Properties
PropertyValueSource
Water Solubility0.00201 mg/mLALOGPS
logP4.51ALOGPS
logP5.36ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)12.38ChemAxon
pKa (Strongest Basic)6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area97.62 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity152.85 m3·mol-1ChemAxon
Polarizability52.93 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon