PONATINIB

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC L01EA05
UNII 4340891KFS
EPA CompTox DTXSID50241426

Structure

InChI Key PHXJVRSECIGDHY-UHFFFAOYSA-N
Smiles Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChI
InChI=1S/C29H27F3N6O/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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H27F3N6O
Molecular Weight 532.57
AlogP 4.46
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 65.77
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 39.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKA family
- 613 - - -
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase BCR family
0.05-10.6 0.5-1 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
0.05-10.6 0.3-40 - - 95
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Csk family
- 12.7 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase DDR family
- 9.4 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Eph family
- 143 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase FGFR family
- 0.7-18 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 32.2-169 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 32.2-169 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 0.3-136 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- 0.3-180.4 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 0.11-10 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 1.5-26 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RIPK family
- 1-12 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group
- 1-12 - - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 770 - - -
Other cytosolic protein
0.05-10.6 0.5-1 - - -
Unclassified protein
10.6 180.4 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Gallus gallus
- 0.9 - - -
Homo sapiens
0.05-653 0.1-770 - - 95
Mus musculus
438 0.9-126.8 - - -
Rattus norvegicus
379 148.3 - - -

Related Entries

Cross References

Resources Reference
CAS NUMBER 943319-70-8
ChEBI 78543
ChEMBL CHEMBL1171837
DrugBank DB08901
DrugCentral 4716
FDA SRS 4340891KFS
Human Metabolome Database HMDB0240214
Guide to Pharmacology 5890
PDB 0LI
PharmGKB PA165980594
PubChem 24826799
SureChEMBL SCHEMBL589260
ZINC ZINC000036701290
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