LB 100

Synopsis, Chemistry

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Also known as: 1632032-53-1, 0c1juu9s0l, Lb100, Lb 100, Empm, (1r,4s)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

Molecular Formula

C₁₃H₂₀N₂O₄

Molecular Weight

268.31 g/mol

InChI Key

JUQMLSGOTNKJKI-IZUQBHJASA-N

FDA UNII

0C1JUU9S0L

Protein Phosphatase 2A Inhibitor LB-100 is a water soluble inhibitor of the protein phosphatase 2A (PP2A), with potential chemo- and radiotherapy enhancing activity. Upon injection, PP2A inhibitor LB-100 inhibits the removal of phosphate groups from proteins essential for cell cycle progression. When used with radio- or chemotherapy treatment, this agent prevents the activation of PP2A-mediated repair mechanisms and allows for malignant cells to progress through the cell cycle without having their damaged DNA repaired. This enhances the cytotoxic effect of the chemotherapeutic or radiotherapeutic agent and results in tumor cell apoptosis. PP2A, a serine/threonine phosphatase that plays a key role in the control of cell growth and DNA damage repair.

1 2D Structure

LB-100

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

2.1.2 InChI

InChI=1S/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)/t8-,9+,10?,11?/m0/s1

2.1.3 InChI Key

JUQMLSGOTNKJKI-IZUQBHJASA-N

2.1.4 Canonical SMILES

CN1CCN(CC1)C(=O)C2C3CCC(C2C(=O)O)O3

2.1.5 Isomeric SMILES

CN1CCN(CC1)C(=O)C2[C@@H]3CC[C@H](C2C(=O)O)O3

2.2 Other Identifiers

2.2.1 UNII

0C1JUU9S0L

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Lb100

2.3.2 Depositor-Supplied Synonyms

1. 1632032-53-1

2. 0c1juu9s0l

3. Lb100

4. Lb 100

5. Empm

6. (1r,4s)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic Acid

7. 3-((4-methylpiperazin-1-yl)carbonyl)-7-oxabicyclo(2.2.1)heptane-2-carboxylic Acid

8. 7-oxabicyclo(2.2.1)heptane-2-carboxylic Acid, 3-((4-methyl-1-piperazinyl)carbonyl)-, (1r,4s)-rel-

9. 7-oxabicyclo[2.2.1]heptane-2-carboxylic Acid, 3-[(4-methyl-1-piperazinyl)carbonyl]-, (1r,4s)-rel-

10. 3-[(4-methylpiperazin-1-yl)carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic Acid

11. Unii-0c1juu9s0l

12. Schembl9880148

13. (1r,4s)-lb-100

14. Chembl4297300

15. Gtpl11105

16. Dtxsid201132163

17. Mfcd28167839

18. Db15412

19. Q27895894

20. (1r,4s)-3-[(4-methylpiperazin-1-yl)carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic Acid

2.4 Create Date

2010-04-12

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₂₀N₂O₄
Molecular Weight	268.31 g/mol
XLogP3	-3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	268.14230712 g/mol
Monoisotopic Mass	268.14230712 g/mol
Topological Polar Surface Area	70.1 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	392
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antineoplastic Agents

Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic 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.)