Ponatinib hydrochlorideProduct ingredient for Ponatinib

Name
Ponatinib hydrochloride
Drug Entry
Ponatinib

Ponatinib is a novel Bcr-Abl tyrosine kinase inhibitor that is especially effective against the T315I mutation for the treatment of chronic myeloid leukemia. FDA approved on December 14, 2012.

Accession Number
DBSALT000142
Structure
Synonyms
Ponatinib HCl
UNII
96R6PU3D8J
CAS Number
1114544-31-8
Weight
Average: 569.02
Monoisotopic: 568.19652187
Chemical Formula
C29H28ClF3N6O
InChI Key
BWTNNZPNKQIADY-UHFFFAOYSA-N
InChI
InChI=1S/C29H27F3N6O.ClH/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37;/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39);1H
IUPAC Name
3-(2-{imidazo[1,2-b]pyridazin-3-yl}ethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide hydrochloride
SMILES
Cl.CN1CCN(CC2=C(C=C(NC(=O)C3=CC=C(C)C(=C3)C#CC3=CN=C4C=CC=NN34)C=C2)C(F)(F)F)CC1
PubChem Compound
46908927
ChemSpider
28527869
ChEMBL
CHEMBL2105708
Wikipedia
Ponatinib
Predicted Properties
PropertyValueSource
Water Solubility0.00295 mg/mLALOGPS
logP3.94ALOGPS
logP4.97ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)15.37ChemAxon
pKa (Strongest Basic)7.62ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area65.77 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity152.63 m3·mol-1ChemAxon
Polarizability55.27 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon