TAK-285

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Synonyms
Status
Molecule Category Free-form
UNII 70CCB438L6
EPA CompTox DTXSID10236136

Structure

InChI Key ZYQXEVJIFYIBHZ-UHFFFAOYSA-N
Smiles CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChI
InChI=1S/C26H25ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15,37H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H25ClF3N5O3
Molecular Weight 547.97
AlogP 5.92
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 101.3
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 38.0

Pharmacology

Mechanism of Action Action Reference
Epidermal growth factor receptor erbB1 inhibitor INHIBITOR PubMed DOI
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 1-260 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1-311 - - -

Target Conservation

Protein: Epidermal growth factor receptor erbB1
Description: Epidermal growth factor receptor
Organism : Homo sapiens
P00533 ENSG00000146648
Protein: Receptor protein-tyrosine kinase erbB-2
Description: Receptor tyrosine-protein kinase erbB-2
Organism : Homo sapiens
P04626 ENSG00000141736

Cross References

Resources Reference
ChEMBL CHEMBL1614725
FDA SRS 70CCB438L6
PDB 03P
PubChem 11620908
SureChEMBL SCHEMBL982278
ZINC ZINC000064746555
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