BRIGATINIB

Search structure
Trade Names:
Synonyms:
Status: Approved (2017)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: L01ED04
UNII: HYW8DB273J

Structure
InChI Key AILRADAXUVEEIR-UHFFFAOYSA-N
Smile COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChI
InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H39ClN7O2P
Molecular Weight 584.11
AlogP 5.09
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 85.86
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 40.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR ALK tyrosine kinase receptor inhibitor PubMed Other Other
Primary Target
ALK receptor tyrosine kinase
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
- 0-5 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 1-130 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase InsR family
- 196 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 2 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Sev family
- 2 - - -
Unclassified protein
- 41-184 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Carcinoma, Non-Small-Cell Lung 4 D002289 ClinicalTrials
Lymphoma, Large-Cell, Anaplastic 2 D017728 ClinicalTrials

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
14.41
Nervous system disorders
11.45
Investigations
10.48
Gastrointestinal disorders
10.01
Respiratory, thoracic and mediastinal disorders
9.23
Neoplasms benign, malignant and unspecified (incl cysts and polyps)
9.15
Cardiac disorders
5.69
Injury, poisoning and procedural complications
4.91
Skin and subcutaneous tissue disorders
4.4
Vascular disorders
3.62
Musculoskeletal and connective tissue disorders
3.54
Psychiatric disorders
2.96
Infections and infestations
2.34

Cross References

Resources Reference
CAS NUMBER 1197953-54-0
ChEMBL CHEMBL3545311
DrugBank DB12267
DrugCentral 5233
FDA SRS HYW8DB273J
Guide to Pharmacology 7741
PDB 6GY
PharmGKB PA166163482
PubChem 68165256
SureChEMBL SCHEMBL11916361
ZINC ZINC000148723177
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