ALFLUTINIB


Synonyms	AST-2818 AST2818 Alflutinib Furmonertinib
Status
Molecule Category	UNKNOWN
UNII	A49A7A5YN4


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	GHKOONMJXNWOIW-UHFFFAOYSA-N
Smiles	C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC(F)(F)F)nc1N(C)CCN(C)C
InChI	InChI=1S/C28H31F3N8O2/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C28H31F3N8O2
Molecular Weight	568.6
AlogP	4.84
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	100.44
Molecular species	BASE
Aromatic Rings	4.0
Heavy Atoms	41.0

Bioactivity

Mechanism of Action	Action	Reference
Epidermal growth factor receptor erbB1 inhibitor	INHIBITOR	PubMed


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

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL4297258
DrugBank	DB16087
FDA SRS	A49A7A5YN4
Guide to Pharmacology	10477
PubChem	118861389
SureChEMBL	SCHEMBL17490447

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).