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CHEMISTRY
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10 Drugs in Development

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Synopsis

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Chemistry

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Also known as: Tegatrabetan, 1227637-23-1, Bc2059, Tegavivint [inn], Bc-2059, 18ap231hup

Molecular Formula

C₂₈H₃₆N₄O₆S₂

Molecular Weight

588.7 g/mol

InChI Key

OMWCXCBGEFHCTN-FGYAAKKASA-N

FDA UNII

18AP231HUP

Tegavivint is a small molecule inhibitor of the Wnt/beta-catenin pathway with potential antineoplastic activity. Upon intravenous administration, tegavivint binds to transducin beta-like protein 1 (TBL1) and disrupts the binding of beta-catenin to TBL1. This promotes beta-catenin degradation, attenuates nuclear and cytoplasmic levels of beta-catenin, and reduces transcriptional activity of transcription factor 4 (TCF4) and expression of its target genes, cyclin D1, c-Myc and survivin. The Wnt/beta-catenin signaling pathway regulates cell morphology, motility, and proliferation; aberrant regulation of this pathway leads to neoplastic proliferation. Beta-catenin is frequently mutated in various tumors.

1 2D Structure

Tegavivint

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[3,6-bis[[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl]-10-nitrosoanthracen-9-yl]hydroxylamine

2.1.2 InChI

InChI=1S/C28H36N4O6S2/c1-17-9-18(2)14-31(13-17)39(35,36)21-5-7-23-25(11-21)28(30-34)26-12-22(6-8-24(26)27(23)29-33)40(37,38)32-15-19(3)10-20(4)16-32/h5-8,11-12,17-20,29,33H,9-10,13-16H2,1-4H3/t17-,18+,19-,20+

2.1.3 InChI Key

OMWCXCBGEFHCTN-FGYAAKKASA-N

2.1.4 Canonical SMILES

CC1CC(CN(C1)S(=O)(=O)C2=CC3=C(C=C2)C(=C4C=CC(=CC4=C3N=O)S(=O)(=O)N5CC(CC(C5)C)C)NO)C

2.1.5 Isomeric SMILES

C[C@@H]1C[C@@H](CN(C1)S(=O)(=O)C2=CC3=C(C=C2)C(=C4C=CC(=CC4=C3N=O)S(=O)(=O)N5C[C@@H](C[C@@H](C5)C)C)NO)C

2.2 Other Identifiers

2.2.1 UNII

18AP231HUP

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Tegatrabetan

2. 1227637-23-1

3. Bc2059

4. Tegavivint [inn]

5. Bc-2059

6. 18ap231hup

7. Chembl3601411

8. N-[3,6-bis[[(3s,5r)-3,5-dimethylpiperidin-1-yl]sulfonyl]-10-nitrosoanthracen-9-yl]hydroxylamine

9. 9,10-anthracenedione, 2,7-bis(((3r,5s)-3,5-dimethyl-1-piperidinyl)sulfonyl)-, 9,10-dioxime, Rel-

10. Tegavivint [who-dd]

11. Unii-18ap231hup

12. Schembl14947676

13. Bdbm50108103

14. Nsc785527

15. Nsc-785527

16. Bs-14778

17. Hy-109103

18. Cs-0039507

19. A14381

20. D71173

21. 2,7-bis(((3r,5s)-3,5-dimethylpiperidin-1-yl)sulfonyl)anthracene-9,10-dione Dioxime

22. 2,7-bis[((3r,5s)-3,5-dimethylpiperidine-1-yl)sulfonyl]anthracene-9,10-dione Dioxime

23. Rel-2,7-bis(((3r,5s)-3,5-dimethylpiperidin-1-yl)sulfonyl)anthracene-9,10-dione Dioxime

2.4 Create Date

2010-07-06

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₆N₄O₆S₂
Molecular Weight	588.7 g/mol
XLogP3	5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Exact Mass	588.20762723 g/mol
Monoisotopic Mass	588.20762723 g/mol
Topological Polar Surface Area	153 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	1020
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1