TIRBANIBULIN

Search structure
Synonyms:
Status: Approved (2020)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: D06BX03
UNII: 4V9848RS5G

Structure
InChI Key HUNGUWOZPQBXGX-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Tyrosine-protein kinase SRC inhibitor
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
- 6.5-67000 - - -
Enzyme Transferase
- - - - 1.114
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - 9.75-12.9
Other cytosolic protein
- 100 - - -
Structural protein
- - 1110 - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Prostatic Neoplasms, Castration-Resistant 2 D064129 ClinicalTrials
Carcinoma, Basal Cell 2 D002280 ClinicalTrials
Leukemia, Myeloid, Acute 1 D015470 ClinicalTrials
Lymphoma 1 D008223 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL571546
DrugBank DB06137
DrugCentral 5431
EPA CompTox DTXSID30237862
FDA SRS 4V9848RS5G
Guide to Pharmacology 7957
PDB DN0
PubChem 23635314
SureChEMBL SCHEMBL153779
ZINC ZINC000043152787
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