ROCILETINIB

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Synonyms
Status
Molecule Category Free-form
ATC L01EB05
UNII 72AH61702G

Structure

InChI Key HUFOZJXAKZVRNJ-UHFFFAOYSA-N
Smiles C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChI
InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H28F3N7O3
Molecular Weight 555.56
AlogP 4.78
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 111.72
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 40.0

Pharmacology

Mechanism of Action Action Reference
Epidermal growth factor receptor erbB1 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
118 1.6-500 7-180 1.65-303 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
45-118 1.6-641 7-180 1.65-303 -

Target Conservation

Protein: Epidermal growth factor receptor erbB1
Description: Epidermal growth factor receptor
Organism : Homo sapiens
P00533 ENSG00000146648

Cross References

Resources Reference
ChEMBL CHEMBL3545308
DrugBank DB11907
FDA SRS 72AH61702G
Guide to Pharmacology 7966
PDB 8JC
PubChem 57335384
SureChEMBL SCHEMBL4177736
ZINC ZINC000098043800
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