BREPOCITINIB


Synonyms	Brepocitinib PF-06700841 Pf-06700841
Status
Molecule Category	UNKNOWN
UNII	3X8387Q25N


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

Structure


InChI Key	BUWBRTXGQRBBHG-MJBXVCDLSA-N
Smiles	Cn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChI	InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12-,13+,14-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H21F2N7O
Molecular Weight	389.41
AlogP	1.79
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	79.18
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	28.0

Bioactivity

Mechanism of Action	Action	Reference
Tyrosine-protein kinase JAK1 inhibitor	INHIBITOR	PubMed PubMed


Protein: Tyrosine-protein kinase JAK1 Description: Tyrosine-protein kinase JAK1 Organism : Homo sapiens P23458 ENSG00000162434











Protein: Tyrosine-protein kinase TYK2 Description: Non-receptor tyrosine-protein kinase TYK2 Organism : Homo sapiens P29597 ENSG00000105397

Cross References

Resources	Reference
ChEMBL	CHEMBL4297477
DrugBank	DB15003
FDA SRS	3X8387Q25N
Guide to Pharmacology	10459
PDB	G4J
PubChem	118878093
SureChEMBL	SCHEMBL17512502
ZINC	ZINC000526061580

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).