BRIGATINIB

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01ED04
UNII HYW8DB273J

Structure

InChI Key AILRADAXUVEEIR-UHFFFAOYSA-N
Smiles 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

Mechanism of Action Action Reference
ALK tyrosine kinase receptor inhibitor INHIBITOR PubMed Other Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 1-261.3 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase InsR family
- 24.9-196 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 2.1 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Sev family
- 1.9 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
- 0.37-184 - - -
Unclassified protein
- 41-184 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.37-850 - - 56
Mus musculus
- 8.49-420 - - -

Target Conservation

Protein: Epidermal growth factor receptor erbB1
Description: Epidermal growth factor receptor
Organism : Homo sapiens
P00533 ENSG00000146648
Protein: ALK tyrosine kinase receptor
Description: ALK tyrosine kinase receptor
Organism : Homo sapiens
Q9UM73 ENSG00000171094

Cross References

Resources Reference
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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