GILTERITINIB FUMARATE


Trade Names	XOSPATA
Synonyms	ASP-2215 HEMIFUMARATE ASP2215 hemifumarate Gilteritinib fumarate Gilteritinib hemifumarate Xospata
Status
Molecule Category	Mixture
UNII	5RZZ0Z1GJT


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

Structure


InChI Key	UJOUWHLYTQFUCU-WXXKFALUSA-N
Smiles	CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O
InChI	InChI=1S/2C29H44N8O3.C4H4O4/c21-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36;5-3(6)1-2-4(7)8/h25-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34);1-2H,(H,5,6)(H,7,8)/b;;2-1+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C62H92N16O10
Molecular Weight	1221.52
AlogP	2.7
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	121.11
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	40.0

Bioactivity

Mechanism of Action	Action	Reference
Tyrosine-protein kinase receptor FLT3 inhibitor	INHIBITOR	FDA PubMed Other PubMed


Protein: Tyrosine-protein kinase receptor UFO Description: Tyrosine-protein kinase receptor UFO Organism : Homo sapiens P30530 ENSG00000167601











Protein: Tyrosine-protein kinase receptor FLT3 Description: Receptor-type tyrosine-protein kinase FLT3 Organism : Homo sapiens P36888 ENSG00000122025

Cross References

Resources	Reference
ChEMBL	CHEMBL3301603
FDA SRS	5RZZ0Z1GJT
PubChem	76970819
SureChEMBL	SCHEMBL21819929

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).