TIRBANIBULIN

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Synonyms
Status
Molecule Category Free-form
ATC D06BX03
UNII 4V9848RS5G
EPA CompTox DTXSID30237862

Structure

InChI Key HUNGUWOZPQBXGX-UHFFFAOYSA-N
Smiles O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChI
InChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H29N3O3
Molecular Weight 431.54
AlogP 3.32
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 63.69
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Mechanism of Action Action Reference
Tyrosine-protein kinase SRC inhibitor INHIBITOR PubMed PubMed Other DOI
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase BCR family
- 100 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- 100 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 6.5-100 - - -
Other cytosolic protein
- 100 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5-100 - - -

Target Conservation

Protein: Tyrosine-protein kinase SRC
Description: Proto-oncogene tyrosine-protein kinase Src
Organism : Homo sapiens
P12931 ENSG00000197122

Cross References

Resources Reference
ChEMBL CHEMBL571546
DrugBank DB06137
FDA SRS 4V9848RS5G
Guide to Pharmacology 7957
PDB DN0
PubChem 23635314
SureChEMBL SCHEMBL153779
ZINC ZINC000043152787
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