CP-724714

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII I05QZ0S4V3

Structure

InChI Key LLVZBTWPGQVVLW-SNAWJCMRSA-N
Smiles COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChI
InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)/b5-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H27N5O3
Molecular Weight 469.55
AlogP 4.95
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 98.26
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
Receptor protein-tyrosine kinase erbB-2 inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MAPKAPK family CAMK protein kinase MNK subfamily
- - 840 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 10-32 10-720 - -
Structural protein
- - 260 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 10-10 10-840 - -

Target Conservation

Protein: Receptor protein-tyrosine kinase erbB-2
Description: Receptor tyrosine-protein kinase erbB-2
Organism : Homo sapiens
P04626 ENSG00000141736

Cross References

Resources Reference
ChEBI 167658
ChEMBL CHEMBL483321
DrugBank DB12302
FDA SRS I05QZ0S4V3
Guide to Pharmacology 7883
PubChem 9874913
SureChEMBL SCHEMBL95109
ZINC ZINC000003817105
CONTENTS