HKI-357

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Synonyms
Status
Molecule Category Free-form
UNII 39R3638KZ6
EPA CompTox DTXSID20233873

Structure

InChI Key NERXPXBELDBEPZ-RMKNXTFCSA-N
Smiles CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChI
InChI=1S/C31H29ClFN5O3/c1-4-40-29-16-26-24(15-27(29)37-30(39)9-6-12-38(2)3)31(21(17-34)18-35-26)36-23-10-11-28(25(32)14-23)41-19-20-7-5-8-22(33)13-20/h5-11,13-16,18H,4,12,19H2,1-3H3,(H,35,36)(H,37,39)/b9-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H29ClFN5O3
Molecular Weight 574.06
AlogP 6.68
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 99.51
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 41.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 33-34 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2.5-511 - - -

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL178654
DrugBank DB13002
FDA SRS 39R3638KZ6
PubChem 11238512
SureChEMBL SCHEMBL2203413
ZINC ZINC000028124370
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