AG-13958

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Synonyms
Status
Molecule Category UNKNOWN
UNII BK72RP7F7D

Structure

InChI Key JXSVVZKPEDIRTN-DHZHZOJOSA-N
Smiles Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2F)n(C)n1
InChI
InChI=1S/C26H22FN7O/c1-16-13-25(34(2)33-16)26(35)30-24-15-19(7-10-21(24)27)29-18-6-9-20-22(31-32-23(20)14-18)11-8-17-5-3-4-12-28-17/h3-15,29H,1-2H3,(H,30,35)(H,31,32)/b11-8+

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H22FN7O
Molecular Weight 467.51
AlogP 5.31
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 100.52
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 35.0

Bioactivity

Mechanism of Action Action Reference
Vascular endothelial growth factor receptor inhibitor INHIBITOR Other
Protein: Vascular endothelial growth factor receptor
Description: Vascular endothelial growth factor receptor 1
Organism : Homo sapiens
P17948 ENSG00000102755
Protein: Vascular endothelial growth factor receptor
Description: Vascular endothelial growth factor receptor 3
Organism : Homo sapiens
P35916 ENSG00000037280
Protein: Vascular endothelial growth factor receptor
Description: Vascular endothelial growth factor receptor 2
Organism : Homo sapiens
P35968 ENSG00000128052
Assay Description Organism Bioactivity Reference
Inhibition of unphosphorylated human 50 residues truncated cytoplasmic domain of VEGFR2 E990V mutant expressed in baculovirus/insect expression system assessed as reduction in NADH oxidation using poly(E4Y1) as substrate by pyruvate kinase/lactate dehydrogenase coupled assay Homo sapiens 0.04 nM
Inhibition of N-terminal truncated form of phosphorylated LCK P233M/C224D mutant (unknown origin) assessed as reduction in NADH oxidation at 1 uM using poly(E4Y1) as substrate by pyruvate kinase/lactate dehydrogenase coupled assay Homo sapiens 11.0 %
Inhibition of human phosphorylated FGFR1 L457V/C488A/C584S mutant expressed in baculovirus/insect expression system assessed as reduction in NADH oxidation using poly(E4Y1) as substrate by pyruvate kinase/lactate dehydrogenase coupled assay Homo sapiens 79.0 nM
Antiproliferative activity against VEGF-stimulated HUVEC cells assessed as reduction in cell viability preincubated for 1 hr followed by addition of VEGF measured after 72 hrs in presence of albumin by MTT assay Homo sapiens 4.0 nM
Antiproliferative activity against VEGF-stimulated human MV522 cells assessed as reduction in cell viability preincubated for 1 hr followed by addition of VEGF measured after 72 hrs by MTT assay Homo sapiens 8.4 nM

Cross References

Resources Reference
ChEMBL CHEMBL3545335
FDA SRS BK72RP7F7D
PubChem 9934283
SureChEMBL SCHEMBL5247290
ZINC ZINC000034037183
CONTENTS