ABIVERTINIB

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Synonyms
Status
Molecule Category Free-form
UNII CER0OPG92L

Structure

InChI Key UOFYSRZSLXWIQB-UHFFFAOYSA-N
Smiles C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1
InChI
InChI=1S/C26H26FN7O2/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H26FN7O2
Molecular Weight 487.54
AlogP 4.51
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 98.41
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 36.0

Pharmacology

Mechanism of Action Action Reference
Epidermal growth factor receptor erbB1 inhibitor INHIBITOR Other PubMed ClinicalTrials PubMed PubMed Other Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 0.17-279 - - 5.3-94
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family
- - - - 80
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.17-279 - - 5.3-94

Target Conservation

Protein: Epidermal growth factor receptor erbB1
Description: Epidermal growth factor receptor
Organism : Homo sapiens
P00533 ENSG00000146648
Protein: Tyrosine-protein kinase BTK
Description: Tyrosine-protein kinase BTK
Organism : Homo sapiens
Q06187 ENSG00000010671

Cross References

Resources Reference
ChEMBL CHEMBL4297865
DrugBank DB15327
FDA SRS CER0OPG92L
Guide to Pharmacology 10044
PubChem 72734520
SureChEMBL SCHEMBL15453394
ZINC ZINC000142081723
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