e-Drug3D
1593
PONATINIB
INN
PONATINIB
cas 943319-70-8
CLASS
ANTINEOPLASTIC
TYROSINE KINASE INHIBITOR ABL (IC50 = 0.4 NANOMOLAR)
TREATMENT OF CHRONIC MYELOID LEUKEMIA (CML)
VEGFR, PDGFR, FGFR, EPH RECEPTORS AND SRC FAMILIES OF KINASES AND KIT, RET, TIE2, AND FLT3 WITH IC50 CONCENTRATIONS BETWEEN 0.1 AND 20 NANOMOLAR
ROUTE (list)
ORAL
ATC code
L01EA05
PK parameters
VD 1223 LITER
Cl 35.3 LITER / HOUR (EQN)
PPB 99 PERCENT
t1/2 24 HOUR
Solubility
0.16 MCG / MILLILITER AT PH 7
TARGET ABL
PDB
3ZOS (STRUCTURE OF THE DDR1 KINASE DOMAIN IN COMPLEX WITH PONATINIB)
Ligand code = 0LI (link to the list of PDB complexes)
Download experimental 3D coordinates of 0LI with added hydrogens
Tyrosine-protein kinase ABL1 UNIPROT P00519 ABL1
Breakpoint cluster region protein UNIPROT P11274 BCR
Formula:
C29H27F3N6O
Calculated chemical properties:
MW 532.57
NB_atoms 39
XLogP 4.46
PSA 61.687
NB_HD 1
NB_HA 7
fsp3 0.28
Lipinski(0=no;1=yes) 0
NB_atoms 39
XLogP 4.46
PSA 61.687
NB_HD 1
NB_HA 7
fsp3 0.28
Lipinski(0=no;1=yes) 0