Synonyms
Status
Molecule Category Free-form
UNII VKU5X213Q7
EPA CompTox DTXSID3042689

Structure

InChI Key CSGQVNMSRKWUSH-IAGOWNOFSA-N
Smiles COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1
InChI
InChI=1S/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)/t16-,17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H24N6O2
Molecular Weight 368.44
AlogP 1.38
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 100.94
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Mechanism of Action Action Reference
Epidermal growth factor receptor erbB1 inhibitor INHIBITOR PubMed PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 530 0.3-220 - -

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: Vascular endothelial growth factor receptor

Description: Vascular endothelial growth factor receptor 1

Organism : Homo sapiens

P17948 ENSG00000102755
Protein: Vascular endothelial growth factor receptor

Description: Vascular endothelial growth factor receptor 3

Organism : Homo sapiens

P35916 ENSG00000037280
Protein: Vascular endothelial growth factor receptor

Description: Vascular endothelial growth factor receptor 2

Organism : Homo sapiens

P35968 ENSG00000128052
Protein: Receptor protein-tyrosine kinase erbB-4

Description: Receptor tyrosine-protein kinase erbB-4

Organism : Homo sapiens

Q15303 ENSG00000178568

Cross References

Resources Reference
ChEMBL CHEMBL3545396
DrugBank DB11665
FDA SRS VKU5X213Q7
Guide to Pharmacology 7879
PubChem 11349170
SureChEMBL SCHEMBL1219326
ZINC ZINC000043152599