HKI-357

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 39R3638KZ6

Structure
InChI Key NERXPXBELDBEPZ-RMKNXTFCSA-N
Smile 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
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Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 848133-17-5
ChEMBL CHEMBL178654
DrugBank DB13002
EPA CompTox DTXSID20233873
FDA SRS 39R3638KZ6
PubChem 11238512
SureChEMBL SCHEMBL2203413
ZINC ZINC000028124370
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