PONATINIB

Search structure
Synonyms:
Status: Approved (2012)
Entry Type: Small molecule
Molecule Category: Parent
ATC: L01EA05
UNII: 4340891KFS

Structure
InChI Key PHXJVRSECIGDHY-UHFFFAOYSA-N
Smile 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

Primary Target
ABL proto-oncogene 1, non-receptor tyrosine kinase
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 11400 - - -
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
0-0 1-1 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RIPK family
- 1-7 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group
- 1-7 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
0-0 0-40 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Csk family
- 13 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase DDR family
- 9 - - -
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
- 1-2 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 169 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 169 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 2-136 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- 0-34 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 3-10 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 2-26 - - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 770 - - -
Other cytosolic protein
0-0 1-1 - - -
Unclassified protein
11 180 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Precursor Cell Lymphoblastic Leukemia-Lymphoma 3 D054198 ClinicalTrials
Leukemia, Myelogenous, Chronic, BCR-ABL Positive 3 D015464 ClinicalTrials
Gastrointestinal Stromal Tumors 2 D046152 ClinicalTrials
Glioblastoma 2 D005909 ClinicalTrials
Thyroid Neoplasms 2 D013964 ClinicalTrials
Leukemia, Myeloid, Acute 2 D015470 ClinicalTrials
Small Cell Lung Carcinoma 2 D055752 ClinicalTrials
Adenocarcinoma of Lung 2 D000077192 ClinicalTrials
Blast Crisis 2 D001752 ClinicalTrials
Carcinoma, Medullary 2 D018276 ClinicalTrials
Leukemia 2 D007938 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Myelodysplastic Syndromes 1 D009190 ClinicalTrials

Related Entries

MCS

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 943319-70-8
ChEBI 78543
ChEMBL CHEMBL1171837
DrugBank DB08901
DrugCentral 4716
EPA CompTox DTXSID50241426
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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