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Chemistry

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Also known as: Berubicin hcl, Wp744, Berubicin hydrochloride [usan], Rta 744, Wp-744, 293736-67-1
Molecular Formula
C34H36ClNO11
Molecular Weight
670.1  g/mol
InChI Key
GPMIHHFZKBVWAZ-LMMKTYIZSA-N
FDA UNII
7BA3X03948

Berubicin Hydrochloride
Berubicin Hydrochloride is the hydrochloride salt of the anthracycline derivative berubicin with potential antineoplastic activity. Berubicin intercalates into DNA and interrupts topoisomerase II activity, resulting in the inhibition of DNA replication and repair, and RNA and protein synthesis. Unlike other anthracycline derivatives, this agent crosses the blood-brain barrier (BBB).
1 2D Structure

Berubicin Hydrochloride

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
2.1.2 InChI
InChI=1S/C34H35NO11.ClH/c1-16-33(44-15-17-7-4-3-5-8-17)20(35)11-24(45-16)46-22-13-34(42,23(37)14-36)12-19-26(22)32(41)28-27(30(19)39)29(38)18-9-6-10-21(43-2)25(18)31(28)40;/h3-10,16,20,22,24,33,36,39,41-42H,11-15,35H2,1-2H3;1H/t16-,20-,22-,24-,33+,34-;/m0./s1
2.1.3 InChI Key
GPMIHHFZKBVWAZ-LMMKTYIZSA-N
2.1.4 Canonical SMILES
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)OCC6=CC=CC=C6.Cl
2.1.5 Isomeric SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)OCC6=CC=CC=C6.Cl
2.2 Other Identifiers
2.2.1 UNII
7BA3X03948
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Rta744

2. Wp 744

3. Wp-744

4. Wp744 Cpd

2.3.2 Depositor-Supplied Synonyms

1. Berubicin Hcl

2. Wp744

3. Berubicin Hydrochloride [usan]

4. Rta 744

5. Wp-744

6. 293736-67-1

7. Rta-744

8. 7ba3x03948

9. Berubicin Hydrochloride (usan)

10. Unii-7ba3x03948

11. Wp 744

12. Chembl2103796

13. Dtxsid10951913

14. Berubicin Hydrochloride [who-dd]

15. 293736-67-1 (hcl)

16. D08871

17. Q27268015

18. (7s,9s)-7-[(2r,4s,5s,6s)-4-amino-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione;hydrochloride

19. (8s,10s)-10-(((2r,4s,5s,6s)-4-amino-5-(benzyloxy)-6-methyltetrahydro-2h-pyran-2-yl)oxy)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione Hydrochloride

20. (8s,10s)-10-(((2r,4s,5s,6s)-4-amino-5-(benzyloxy)-6-methyltetrahydro-2h-pyran-2-yl)oxy)-8-glycoloyl-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione Hydrochloride

21. (8s,10s)-10-((3-amino-4-o-benzyl-2,3,6-trideoxy-alpha-l-lyxo-hexopyranosyl)oxy)- 6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene- 5,12-dione Hydrochloride

22. 3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-4-o-benzyl-2,3,6-trideoxyhexopyranoside--hydrogen Chloride (1/1)

23. 5,12-naphthacenedione, 10-((3-amino-2,3,6-trideoxy-4-o-(phenylmethyl)-.alpha.-l-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8s,10s)-, Hydrochloride

24. 5,12-naphthacenedione, 10-((3-amino-2,3,6-trideoxy-4-o-(phenylmethyl)-alpha-l-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, Hydrochloride, (8s,10s)-

2.4 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 670.1 g/mol
Molecular Formula C34H36ClNO11
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass669.1976887 g/mol
Monoisotopic Mass669.1976887 g/mol
Topological Polar Surface Area195 Ų
Heavy Atom Count47
Formal Charge0
Complexity1130
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
4 Drug and Medication Information
4.1 Drug Indication

Investigated for use/treatment in brain cancer.


5 Pharmacology and Biochemistry
5.1 Mechanism of Action

RTA 744 is a substance being studied in the treatment of adult brain tumors. RTA 744 crosses the blood-brain barrier and blocks an enzyme needed for cancer growth. RTA 744 is a type of topoisomerase inhibitor. Also called topoisomerase II inhibitor RTA 744.


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