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Seocalcitol

Seocalcitol structure

CAS No:
134404-52-7
Formula:
C30H46O3
Chemical Name:
Seocalcitol
Synonyms:
1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4E)-6-ethyl-6-hydroxy-1-methyl-2,4-octadien-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)-;1,3-Cyclohexanediol,5-[[1-(6-ethyl-6-hydroxy-1-methyl-2,4-octadienyl)octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,[1R-[1α(1R*,2E,4E),3aβ,4E(1R*,3S*,5Z),7aα]]-;1,3-Cyclohexanediol,5-[(2E)-[(1R,3aS,7aR)-1-[(1R,2E,4E)-6-ethyl-6-hydroxy-1-methyl-2,4-octadienyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)-;(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4E)-6-Ethyl-6-hydroxy-1-methyl-2,4-octadien-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol;EB 1089;Seocalcitol
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

Seocalcitol is a vitamin D3 analogue with potential antineoplastic activity. Seocalcitol binds to and activates the vitamin D receptor, a cytoplasmic polypeptide expressed in normal vitamin D responsive tissues, but also overexpressed in certain cancers including hepatocellular carcinoma and pancreatic cancer. Mediated through vitamin D receptor, this agent induces cancer cell differentiation, inhibits cancer cell growth and induces apoptosis. In addition, seocalcitol may also induce growth arrest and apoptosis independent of vitamin D receptor activation through mechanisms that are not fully elucidated.

Seocalcitol Basic Attributes

Molecular Weight：

454.68

Exact Mass：

454.68

UNII：

Q0OZ0D9223

NCI Thesaurus Code：

C26669

Characteristics

Density：

1.06±0.1 g/cm3

Melting Point：

123-125°

Boiling Point：

608.5±55.0 °C(Predicted)

PKA：

14.29±0.29

Drug Information

MeSH：

Agents that suppress immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-CELLS or by inhibiting the activation of HELPER CELLS. While immunosuppression has been brought about in the past primarily to prevent rejection of transplanted organs, new applications involving mediation of the effects of INTERLEUKINS and other CYTOKINES are emerging. (See all compounds classified as Immunosuppressive Agents.)|Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

MeSH Entry Terms：

1(S),3(R)-dihydroxy-20(R)-(5'-ethyl-5'-hydroxyhepta-1'(E),3'(E)-dien-1'-yl)-9,10-secopregna-5(Z),7(E),10(19)-triene

Seocalcitol Use and Manufacturing

Use Classification：

Human drugs -> Rare disease (orphan)|Lipids -> Sterol Lipids [ST] -> Secosteroids [ST03] -> Vitamin D3 and derivatives [ST0302]

Computed Properties

Molecular Weight:454.7
XLogP3:5.8
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:7
Exact Mass:454.34469533
Monoisotopic Mass:454.34469533
Topological Polar Surface Area:60.7
Heavy Atom Count:33
Complexity:812
Defined Atom Stereocenter Count:6
Defined Bond Stereocenter Count:4
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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