PONATINIB HYDROCHLORIDE

Search structure
Trade Names:
Synonyms:
Status: Approved (2012)
Entry Type: Small molecule
Molecule Category: Salt
UNII: 96R6PU3D8J
Parent Compound: PONATINIB

Structure
InChI Key BWTNNZPNKQIADY-UHFFFAOYSA-N
Smile Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cl
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H28ClF3N6O
Molecular Weight 569.03
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

Action Mechanism of Action Reference
INHIBITOR Bcr/Abl fusion protein inhibitor PubMed DailyMed

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia, Myelogenous, Chronic, BCR-ABL Positive 4 D015464 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Blast Crisis 2 D001752 ClinicalTrials
Leukemia, Myeloid, Acute 1 D015470 ClinicalTrials

Related Entries

Scaffolds

Parent

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
11.59
Investigations
8.22
Nervous system disorders
7.96
Skin and subcutaneous tissue disorders
7.88
Gastrointestinal disorders
7.63
Vascular disorders
7.0
Cardiac disorders
6.26
Respiratory, thoracic and mediastinal disorders
5.83
Musculoskeletal and connective tissue disorders
5.67
Infections and infestations
4.43
Blood and lymphatic system disorders
4.38
Injury, poisoning and procedural complications
3.83
Psychiatric disorders
3.23
Metabolism and nutrition disorders
2.87
Neoplasms benign, malignant and unspecified (incl cysts and polyps)
2.58
Eye disorders
2.42
Surgical and medical procedures
2.32

Cross References

Resources Reference
ChEMBL CHEMBL2105708
EPA CompTox DTXSID50149655
FDA SRS 96R6PU3D8J
Guide to Pharmacology 5890
KEGG D09950
PDB 0LI
PubChem 46908927
SureChEMBL SCHEMBL15798559
ZINC ZINC36701290
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