ABIVERTINIB MALEATE


Synonyms	A-610MA A610MA AC-0010MA AC0010MA ACEA-100610MA ACEA100610MA Abivertinib maleate Abivertinib maleate dihydrate Ac0010 maleate dihydrate Ac0010ma EX-ACEA-0010MA EX-ACEA0010MA
Status
Molecule Category	Mixture
UNII	Y50131AMFJ


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

Structure


InChI Key	QITOONQVTOGMOJ-IUJXYRIYSA-N
Smiles	C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1.O.O.O=C(O)/C=C\C(=O)O
InChI	InChI=1S/C26H26FN7O2.C4H4O4.2H2O/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;5-3(6)1-2-4(7)8;;/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32);1-2H,(H,5,6)(H,7,8);2*1H2/b;2-1-;;

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C30H34FN7O8
Molecular Weight	639.64
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

Bioactivity

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


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	CHEMBL4297866
FDA SRS	Y50131AMFJ
PubChem	137321960

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).