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6,7,8,9,10,11-Hexahydro-6-oxobenzo[b]cyclohepta[d]pyran-3-yl sulfamate

6,7,8,9,10,11-Hexahydro-6-oxobenzo[b]cyclohepta[d]pyran-3-yl sulfamate structure

CAS No:
288628-05-7
Formula:
C14H15NO5S
Chemical Name:
6,7,8,9,10,11-Hexahydro-6-oxobenzo[b]cyclohepta[d]pyran-3-yl sulfamate
Synonyms:
Sulfamic acid,6,7,8,9,10,11-hexahydro-6-oxobenzo[b]cyclohepta[d]pyran-3-yl ester;6,7,8,9,10,11-Hexahydro-6-oxobenzo[b]cyclohepta[d]pyran-3-yl sulfamate;667-Coumate;BN 83495;STX 64;Irosustat

Description

Irosustat has been investigated for the treatment of Metastatic Breast Cancer and Locally Advanced Breast Cancer.|Irosustat is steroid sulfatase inhibitor BN 83495 selectively binds to and inhibits steroid sulfatase (STS), which may inhibit the production of locally active estrogens and so inhibit estrogen-dependent cell growth in tumor cells, such as those of the breast, ovary, and endometrium. STS is a cytoplasmic enzyme responsible for the conversion of circulating inactive estrone sulfate and estradiol sulfate to biologically active unconjugated estrone and estradiol, respectively.

6,7,8,9,10,11-Hexahydro-6-oxobenzo[b]cyclohepta[d]pyran-3-yl sulfamate Basic Attributes

Molecular Weight：

309.34

Exact Mass：

309.34

EC Number：

604-604-1

UNII：

366037O6O7

DSSTox ID：

DTXSID50183059

NCI Thesaurus Code：

C79827

Characteristics

Density：

1.48±0.1 g/cm3

Melting Point：

170.1-173.4 °C

Boiling Point：

544.1±60.0 °C(Predicted)

PKA：

8.26±0.70

Safety Information

wgk germany：

Drug Information

MeSH Entry Terms：

6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta-(c)(1)benzopyran-3-O-sulfamate

Computed Properties

Molecular Weight:309.34
XLogP3:2.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:2
Exact Mass:309.06709375
Monoisotopic Mass:309.06709375
Topological Polar Surface Area:104
Heavy Atom Count:21
Complexity:562
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 288628-05-7

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Guide of 6,7,8,9,10,11-Hexahydro-6-oxobenzo[b]cyclohepta[d]pyran-3-yl sulfamate

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Characteristics
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Computed Properties
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