JI-101

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Synonyms
Status
Molecule Category Free-form
UNII 980M4N37DH

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

Pharmacology

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

Target Conservation

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
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