TG100-801

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Synonyms
Status
Molecule Category Free-form
UNII 1VZO7A0J9S
EPA CompTox DTXSID20235791

Structure

InChI Key JMGXJHWTVBGOKG-UHFFFAOYSA-N
Smiles Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChI
InChI=1S/C33H30ClN5O3/c1-22-19-24(28-21-27(13-14-29(28)34)42-32(40)23-7-3-2-4-8-23)20-30-31(22)36-33(38-37-30)35-25-9-11-26(12-10-25)41-18-17-39-15-5-6-16-39/h2-4,7-14,19-21H,5-6,15-18H2,1H3,(H,35,36,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H30ClN5O3
Molecular Weight 580.09
AlogP 7.09
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 89.47
Molecular species BASE
Aromatic Rings 5.0
Heavy Atoms 42.0

Pharmacology

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

Target Conservation

Protein: Platelet-derived growth factor receptor beta
Description: Platelet-derived growth factor receptor beta
Organism : Homo sapiens
P09619 ENSG00000113721
Protein: Fibroblast growth factor receptor 1
Description: Fibroblast growth factor receptor 1
Organism : Homo sapiens
P11362 ENSG00000077782
Protein: Vascular endothelial growth factor receptor 1
Description: Vascular endothelial growth factor receptor 1
Organism : Homo sapiens
P17948 ENSG00000102755
Protein: Fibroblast growth factor receptor 2
Description: Fibroblast growth factor receptor 2
Organism : Homo sapiens
P21802 ENSG00000066468
Protein: Vascular endothelial growth factor receptor 2
Description: Vascular endothelial growth factor receptor 2
Organism : Homo sapiens
P35968 ENSG00000128052

Cross References

Resources Reference
ChEMBL CHEMBL403989
DrugBank DB05075
FDA SRS 1VZO7A0J9S
SureChEMBL SCHEMBL12198196
ZINC ZINC000029136020
CONTENTS