BIS-CHOLINE TETRATHIOMOLYBDATE

Synopsis, Chemistry

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Also known as: Atn-224, 649749-10-0, Atn 224, Bis-choline tetrathiomolybdate, Tiomolibdate choline, Tiomolibdate choline [usan]

Molecular Formula

C₁₀H₃₀MoN₂O₂S₄

Molecular Weight

434.6 g/mol

InChI Key

FSWNJZRQQVVVJT-UHFFFAOYSA-L

FDA UNII

FD57A79R4P

Tiomolibdate Choline is an orally active second generation tetrathiomolybdate analog with anti-angiogenic and antineoplastic activities. Tiomolibdate choline selectively chelates the copper ion in superoxide dismutase 1 (SOD1) in endothelial cells, thereby depleting SOD1 of copper and inhibiting its activity. Inhibition of SOD1 interferes with the activation of several signal transduction pathways required for cellular proliferation and angiogenesis, including those mediated by ERK1/2 and FAK and Src kinases. This results in an inhibition of cell proliferation and angiogenesis as well as induction of apoptosis.

1 2D Structure

Bis(choline)tetrathiomolybdate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

bis(sulfanylidene)molybdenum;2-hydroxyethyl(trimethyl)azanium;sulfanide

2.1.2 InChI

InChI=1S/2C5H14NO.Mo.2H2S.2S/c2*1-6(2,3)4-5-7;;;;;/h2*7H,4-5H2,1-3H3;;2*1H2;;/q2*+1;;;;;/p-2

2.1.3 InChI Key

FSWNJZRQQVVVJT-UHFFFAOYSA-L

2.1.4 Canonical SMILES

C[N+](C)(C)CCO.C[N+](C)(C)CCO.[SH-].[SH-].S=[Mo]=S

2.2 Other Identifiers

2.2.1 UNII

FD57A79R4P

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ammonium Tetrathiomolybdate

2. Atn-224

3. Tetrathiomolybdate

4. Tetrathiomolybdate Bis-choline Salt

5. Tetrathiomolybdate, Dipotassium Salt

6. Tetrathiomolybdate, Disodium Salt

7. Thiomolybdate

8. Ttm Cpd

2.3.2 Depositor-Supplied Synonyms

1. Atn-224

2. 649749-10-0

3. Atn 224

4. Bis-choline Tetrathiomolybdate

5. Tiomolibdate Choline

6. Tiomolibdate Choline [usan]

7. Alxn1840

8. Fd57a79r4p

9. Wtx-101

10. 2-hydroxy-n,n,n-trimethylethan-1-aminium Tetrathiomolybdate

11. Unii-fd57a79r4p

12. Choline Tetrathiomolybdate

13. Schembl3785098

14. Wtx101

15. Alxn-1840

16. Tiomolibdate Choline [jan]

17. Hy-16074

18. Bis(choline) Tetrathiomolybdate [who-dd]

19. Q17005864

20. 2-hydroxy-n,n,n-trimethylethanaminium Tetrathiomolybdate

21. Ethanaminium, 2-hydroxy-n,n,n-trimethyl-, (t-4)-tetrathioxomolybdate(2-) (2:1)

22. Ethanaminium, 2-hydroxy-n,n,n-trimethyl-, (t-4)-tetrathioxomolybdate(2-)(2:1)

2.4 Create Date

2007-12-04

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₃₀MoN₂O₂S₄
Molecular Weight	434.6 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	436.024417 g/mol
Monoisotopic Mass	436.024417 g/mol
Topological Polar Surface Area	107 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	65.7
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	5

4 Drug and Medication Information

4.1 Drug Indication

Treatment of Wilson Disease

5 Pharmacology and Biochemistry

5.1 MeSH Pharmacological Classification

Angiogenesis Inhibitors

Agents and endogenous substances that antagonize or inhibit the development of new blood vessels. (See all compounds classified as Angiogenesis Inhibitors.)

Chelating Agents

Chemicals that bind to and remove ions from solutions. Many chelating agents function through the formation of COORDINATION COMPLEXES with METALS. (See all compounds classified as Chelating Agents.)

Enzyme Inhibitors

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)