AC-480

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Synonyms
Status
Molecule Category Free-form
UNII 2252724U5N
EPA CompTox DTXSID60221714

Structure

InChI Key LUJZZYWHBDHDQX-QFIPXVFZSA-N
Smiles Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChI
InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H27FN8O3
Molecular Weight 530.56
AlogP 3.86
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 119.63
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 39.0

Pharmacology

Mechanism of Action Action Reference
Epidermal growth factor receptor erbB1 inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 22-190 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 22-450 - - -
Mus musculus
- 240 - - -

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
Protein: Receptor protein-tyrosine kinase erbB-4
Description: Receptor tyrosine-protein kinase erbB-4
Organism : Homo sapiens
Q15303 ENSG00000178568

Cross References

Resources Reference
ChEMBL CHEMBL1645462
DrugBank DB12318
FDA SRS 2252724U5N
Guide to Pharmacology 7647
SureChEMBL SCHEMBL12065349
ZINC ZINC000006717782
CONTENTS