SEPANTRONIUM BROMIDE

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 7H5Q4J1CM5

Structure
InChI Key QBIYUDDJPRGKNJ-UHFFFAOYSA-M
Smile COCC[n+]1c2c(n(Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O.[Br-]
InChI
InChI=1S/C20H19N4O3.BrH/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25;/h3-8,11H,9-10,12H2,1-2H3;1H/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H19BrN4O3
Molecular Weight 443.3
AlogP 1.34
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 77.96
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase PAKA subfamily
- 500 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Lymphoma, Large B-Cell, Diffuse 2 D016403 ClinicalTrials
Prostatic Neoplasms 2 D011471 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Melanoma 2 D008545 ClinicalTrials
Lymphoma, Non-Hodgkin 2 D008228 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 1 D064129 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 139608
ChEMBL CHEMBL2105734
EPA CompTox DTXSID90228817
FDA SRS 7H5Q4J1CM5
PubChem 11178236
SureChEMBL SCHEMBL16584072
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