JI-101


Synonyms	Angiogenesis inhibitor ji-101 CGI-1842 Ji-101
Status
Molecule Category	UNKNOWN
UNII	980M4N37DH


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

Structure


InChI Key	ZXBFYBLSJMEBEP-UHFFFAOYSA-N
Smiles	COc1ccc(Br)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc(N)c1
InChI	InChI=1S/C22H20BrN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H20BrN5O2
Molecular Weight	466.34
AlogP	5.08
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	94.2
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	30.0

Bioactivity

Mechanism of Action	Action	Reference
Ephrin type-B receptor 4 inhibitor	INHIBITOR	PubMed DOI


Protein: Platelet-derived growth factor receptor beta Description: Platelet-derived growth factor receptor beta Organism : Homo sapiens P09619 ENSG00000113721











Protein: Vascular endothelial growth factor receptor 2 Description: Vascular endothelial growth factor receptor 2 Organism : Homo sapiens P35968 ENSG00000128052

Cross References

Resources	Reference
ChEMBL	CHEMBL3545155
DrugBank	DB12744
FDA SRS	980M4N37DH
PubChem	11691242
SureChEMBL	SCHEMBL5585996
ZINC	ZINC000038255464

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).