Irosustat

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Basic information

CAS: 288628-05-7
Standard SMILES: NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: DSLPMJSGSBLWRE-UHFFFAOYSA-N
Molecular formula: C14H15NO5S
Average molar mass: 309.34 g/mol
Monoisotopic mass: 309.06709375

Overview

Irosustat has been investigated for the treatment of Metastatic Breast Cancer and Locally Advanced Breast Cancer.

Names & identifiers

Preferred name: Irosustat
IUPAC: (6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl) sulfamate
English name: 6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c][1]benzopyran-3-yl sulfaMate
Molecular formula: C14H15NO5S
Molecular weight: 309.34

Names & synonyms

Irosustat288628-05-7STX64667-Coumate667 coumateSTX-64BN83495STX 64BN-83495BN 83495Sulfamic acid, 6,7,8,9,10,11-hexahydro-6-oxobenzo[b]cyclohepta[d]pyran-3-yl ester366037O6O7

Show more names

STX64667ST-64667STX 64667Irosustat(STX64)COUMATE. Irosustat.Irosustat (BN83495)Irosustat, 10 mM in DMSO

DTXSID501830596,7,8,9,10,11-Hexahydro-6-oxobenzo[b]cyclohepta[d]pyran-3-yl sulfamate6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta-(c)(1)benzopyran-3-O-sulfamateSulfamic acid, 6,7,8,9,10,11-hexahydro-6-oxobenzo(b)cyclohepta(d)pyran-3-yl esterirosustatum6,7,8,9,10,11-Hexahydro-6-oxobenzo(b)cyclohepta(d)pyran-3-yl sulfamateRefChem:791486DTXCID10105550

Database identifiers

CAS: 288628-05-7
PubChem CID: 5287541
DTXSID: DTXSID50183059
ChEMBL: CHEMBL286738
UNII: 366037O6O7
Nikkaji: J1.381.538K、J3.064.704A

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 104 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 21
Formal charge: 0
Complexity: 562

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 170.1 · 170.1-173.4 °C
Boiling point: 544.1 · 544.1±60.0 °C(Predicted)
Density: 1.48 · 1.48±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: 20 mg/mL · DMSO: >20mg/mL
form: white powder
pka: 8.26 · 8.26±0.70(Predicted)
color: White to off-white
InChI: 1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
InChIKey: DSLPMJSGSBLWRE-UHFFFAOYSA-N
SMILES: NS(=O)(=O)Oc1ccc2C3=C(CCCCC3)C(=O)Oc2c1

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications

UsesSTX64 is a potent, irreversible inhibitor of steroid sulfatase.

Related reactions

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Compound notes

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