General
Preferred name
IROSUSTAT
Synonyms
667-Coumate ()
BN83495 ()
STX64 ()
STX 64 ()
Irosustat (BN83495) ()
667 Coumate ()
667-COUMATE ()
BN-83495 ()
BN 83495 ()
STX-64 ()
P&D ID
PD008073
CAS
288628-05-7
Tags
available
covalent binder
drug candidate
Drug indication
breast neoplasm
Prostate cancer
Drug Status
investigational
Max Phase
2.0
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION Irosustat is a potent steroid sulfatase inhibitor, with an IC50 of 8 nM, and exhibits anti-breast cancer activity.
PRICE 54
DESCRIPTION Irosustat, also known as STX64, BN83495 and 667 coumate, is a potent, irreversible inhibitor of steroid sulfatase. Inhibition of steroid sulfatase (STS), the enzyme responsible for the hydrolysis of steroid sulfates, represents a potential novel treatment for postmenopausal women with hormone-dependent breast cancer. Estrone and DHEA are formed by this sulfatase pathway and can be converted to steroids (estradiol and androstenediol, respectively), which have potent estrogenic properties. STX64 (667 coumate) is a potent tricylic coumarin-based sulfamate that irreversibly inhibits STS activity (IC50= 8 nM in a placental microsomal assay system). Estrone sulfamate (EMATE) is also a potent STS inhibitor, but has estrogenic activity. (BOC Sciences Bioactive Compounds)
DESCRIPTION Irosustat (667-Coumate) is a potent steroid sulfatase inhibitor, with an IC50 of 8 nM, and exhibits anti-breast cancer activity. (TargetMol Bioactive Compound Library)
DESCRIPTION RNA polymerase inhibitor; inhibits replication of a broad range of RNA and DNA viruses, including SARS-CoV-2 and Zika (Tocris Bioactive Compound Library)
Cell lines
2
Organisms
0
Compound Sets
18
Axon Medchem Screening Library
2892
BOC Sciences Bioactive Compounds
irosustat-cas-288628-05-7-369053
Cayman Chemical Bioactives
9003206
ChEMBL Drugs
CHEMBL286738
CovalentInDB
CI002121
CZ-OPENSCREEN Bioactive Library
Drug Repurposing Hub
DrugBank
DB02292
DrugMAP
DMJAPRK
EU-OPENSCREEN Bioactive Compound Library
EOS100304
LSP-MoA library (Laboratory of Systems Pharmacology)
CHEMBL286738
MedChem Express Bioactive Compound Library
HY-14586
Novartis Chemogenetic Library (NIBR MoA Box)
ReFrame library
Selleckchem Bioactive Compound Library
irosustat
TargetMol Bioactive Compound Library
T4464
Tocris Bioactive Compound Library
7341
ZINC Tool Compounds
ZINC000001549366
External IDs
37
Properties
(calculated by RDKit )
Molecular Weight
309.07
Hydrogen Bond Acceptors
5
Hydrogen Bond Donors
1
Rotatable Bonds
2
Ring Count
3
Aromatic Ring Count
2
cLogP
1.64
TPSA
99.6
Fraction CSP3
0.36
Chiral centers
0.0
Largest ring
7.0
QED
0.67
Structural alerts
0
No structural alerts detected
Custom attributes
(extracted from source data)
Target
steroid sulfatase
CA2, STS
STS inhibitor
Primary Target
Other Hydrolases
MOA
Inhibitor
Carbonic Anhydrase Type II Inhibitors
Steryl Sulfatase Inhibitors
Steroid sulfatase inhibitor
Member status
member
Therapeutic Class
Anticancer Agents
Pathway
Metabolic Enzyme/Protease
Solubility
Soluble in DMSO
Source data