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Chembl2106438

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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Kw-2189, Pibrozelesin hbr, Pibrozelesin hydrobromide [usan], 148778-32-9, 0481jcc90t, Pibrozelesin hydrobromide (usan)

Molecular Formula

C₃₂H₃₇Br₂N₅O₈

Molecular Weight

779.5 g/mol

InChI Key

YMALQNICPSISCA-GMUIIQOCSA-N

FDA UNII

0481JCC90T

Pibrozelesin Hydrobromide is the hydrobromide salt form of pibrozelesin, a semisynthetic water-soluble derivative of the antineoplastic antibiotic duocarmycin B2, with antineoplastic activity. Activated by carboxyl esterase, pibrozelesin alkylates DNA by binding to adenine-thymine (A-T)-rich sequences in the minor groove of DNA, thereby inhibiting DNA replication and inducing apoptosis.

1 2D Structure

Chembl2106438

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (8S)-8-(bromomethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate;hydrobromide

2.1.2 InChI

InChI=1S/C32H36BrN5O8.BrH/c1-16-23(31(40)45-6)25-24-18(14-33)15-38(20(24)13-21(27(25)34-16)46-32(41)37-9-7-36(2)8-10-37)30(39)19-11-17-12-22(42-3)28(43-4)29(44-5)26(17)35-19;/h11-13,18,34-35H,7-10,14-15H2,1-6H3;1H/t18-;/m1./s1

2.1.3 InChI Key

YMALQNICPSISCA-GMUIIQOCSA-N

2.1.4 Canonical SMILES

CC1=C(C2=C3C(CN(C3=CC(=C2N1)OC(=O)N4CCN(CC4)C)C(=O)C5=CC6=CC(=C(C(=C6N5)OC)OC)OC)CBr)C(=O)OC.Br

2.1.5 Isomeric SMILES

CC1=C(C2=C3[C@@H](CN(C3=CC(=C2N1)OC(=O)N4CCN(CC4)C)C(=O)C5=CC6=CC(=C(C(=C6N5)OC)OC)OC)CBr)C(=O)OC.Br

2.2 Other Identifiers

2.2.1 UNII

0481JCC90T

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Benzo(1,2-b:4,3-b')dipyrrole-1-carboxylic Acid, 8-(bromomethyl)-3,6,7,8-tetrahydro-2-methyl-4-(((4-methyl-1-piperazinyl)carbonyl)oxy)-6-((5,6,7-trimethoxy-1h-indol-2-yl)carbonyl)-, Methyl Ester, (s)-

2. Kw 2189

3. Kw-2189

4. Methyl(1s)-1-bromomethyl-7-methyl-5-((4-methylpiperazinyl)carbonyloxy)-3-((5,6,7-trimethoxy-2-indolyl)carbonyl)-1,2-dihydro-3h-pyrrolo(3,2-e)indole-8-carboxylate Hydrobromide

2.3.2 Depositor-Supplied Synonyms

1. Kw-2189

2. Pibrozelesin Hbr

3. Pibrozelesin Hydrobromide [usan]

4. 148778-32-9

5. 0481jcc90t

6. Pibrozelesin Hydrobromide (usan)

7. Methyl (8s)-8-(bromomethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-6-(5,6,7-trimethoxy-1h-indole-2-carbonyl)-7,8-dihydro-3h-pyrrolo[3,2-e]indole-1-carboxylate;hydrobromide

8. Methyl (s)-8-(bromomethyl)-3,6,7,8-tetrahydro-4-hydroxy-2-methyl-6-((5,6,7-trimethoxyindol-2-yl)carbonyl)benzo(1,2-b:4,3-b')dipyrrole-1-carboxylate, 4-methyl-1-piperazinecarboxylate (ester), Monohydrobromide

9. Unii-0481jcc90t

10. Chembl2106438

11. Pibrozelesin Hydrobromide [who-dd]

12. D05472

13. Q27247636

14. 8-(bromomethyl)-3,6,7,8-tetrahydro-2-methyl-4-(((4-methyl-1-piperazinyl)carbonyl)oxy)-6-((1,6,7-trimethoxy-1h-indol-2-yl)carbonyl)benzo(1,2-b:4,3-b')dipyrrole-1-carboxylic Acid, Methyl Ester, Monohydrobromide

15. 8-(bromomethyl)-3,6,7,8-tetrahydro-2-methyl-4-(((4-methyl-1-piperazinyl)carbonyl)oxy)-6-((1,6,7-trimethoxy-1h-indol-2-yl)carbonyl)benzo(1,2-b:4,3-b')dipyrrole-1-carboxylic Acid,-, Methyl Ester, Monohydrobromide

16. Benzo(1,2-b:4,3-b')dipyrrole-1-carboxylic Acid, 8-(bromomethyl)-3,6,7,8-tetrahydro-2-methyl-4-(((4-methyl-1-piperazinyl)carbonyl)oxy)-6-((5,6,7-trimethoxy-1h-indol-2-yl)carbonyl)-, Methyl Ester, Hydrobromide (1:1)

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₃₇Br₂N₅O₈
Molecular Weight	779.5 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Exact Mass	779.09884 g/mol
Monoisotopic Mass	777.10089 g/mol
Topological Polar Surface Area	139 Å²
Heavy Atom Count	47
Formal Charge	0
Complexity	1130
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antibiotics, Antineoplastic

Chemical substances, produced by microorganisms, inhibiting or preventing the proliferation of neoplasms. (See all compounds classified as Antibiotics, Antineoplastic.)

Antineoplastic Agents, Alkylating

A class of drugs that differs from other alkylating agents used clinically in that they are monofunctional and thus unable to cross-link cellular macromolecules. Among their common properties are a requirement for metabolic activation to intermediates with antitumor efficacy and the presence in their chemical structures of N-methyl groups, that after metabolism, can covalently modify cellular DNA. The precise mechanisms by which each of these drugs acts to kill tumor cells are not completely understood. (From AMA, Drug Evaluations Annual, 1994, p2026) (See all compounds classified as Antineoplastic Agents, Alkylating.)

Antineoplastic Agents, Hormonal

Antineoplastic agents that are used to treat hormone-sensitive tumors. Hormone-sensitive tumors may be hormone-dependent, hormone-responsive, or both. A hormone-dependent tumor regresses on removal of the hormonal stimulus, by surgery or pharmacological block. Hormone-responsive tumors may regress when pharmacologic amounts of hormones are administered regardless of whether previous signs of hormone sensitivity were observed. The major hormone-responsive cancers include carcinomas of the breast, prostate, and endometrium; lymphomas; and certain leukemias. (From AMA Drug Evaluations Annual 1994, p2079) (See all compounds classified as Antineoplastic Agents, Hormonal.)

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