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Irosustat (BN83495)

CAT: 1568-C12005-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1568-C12005-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
288628-05-7
Synonyms
STX64
SKU
C12005-5mg
Target
Others
Applications
Others
Smiles
C1CCC2=C (CC1) C (=O) OC3=C2C=CC (=C3) OS (=O) (=O) N
Molecular Formula
C14H15NO5S
Additionnal Information
Irosustat (STX64, BN83495), a tricyclic coumarin sulfamate, is an orally active, nonsteroid-based, irreversible steroid sulfatase inhibitor with an IC50 of 8 nM.
Storage Conditions
3 years -20°C powder

Chemical Information

Irosustat

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

CAS Number288628-05-7
PubChem CID5287541
IUPAC Name(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl) sulfamate
Molecular FormulaC14H15NO5S
Molecular Weight309.34
XLogP2.3
Topological Polar Surface Area104
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity562
SMILES
C1CCC2=C(CC1)C(=O)OC3=C2C=CC(=C3)OS(=O)(=O)N
InChI
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
Chemical Structure
2D Structure
2D structure of Irosustat
CAS: 288628-05-7
CID: 5287541
Formula: C14H15NO5S
MW: 309.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight309.34
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass309.06709375
Monoisotopic Mass309.06709375
Topological Polar Surface Area104 Ų
Heavy Atom Count21
Formal Charge0
Complexity562
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

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S6558-01Irosustat (BN83495)
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A21287-25Irosustat (BN83495) 25mg
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A21287-10mM-DIrosustat (BN83495) 10mM * 1mL in DMSO
BA8361-5.1Irosustat
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A21287-10Irosustat 10mg
A21287-100Irosustat 100mg
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