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N-Iodoallyl-2-Carbomethoxy-3-4-Fluorophenyl-Tropane

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Also known as: 180468-34-2, 1q4092099o, 8-azabicyclo(3.2.1)octane-2-carboxylic acid, 3-(4-fluorophenyl)-8-((2e)-3-iodo-2-propenyl)-, methyl ester, (1r,2s,3s,5s)-, Iacft, Methyl (1r,2s,3s,5s)-3-(4-fluorophenyl)-8-[(e)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate, Unii-1q4092099o

Molecular Formula

C₁₈H₂₁FINO₂

Molecular Weight

429.3 g/mol

InChI Key

GTQLIPQFXVKRKJ-UNSMHXHVSA-N

FDA UNII

1Q4092099O

N-Iodoallyl-2-Carbomethoxy-3-4-Fluorophenyl-Tropane

Boston Life Sciences (BLS) is developing Altropane as a potential radio-imaging agent to be used with single photon emission tomography (SPECT), for the early diagnosis of Parkinson's disease (PD) and attention deficit hyperactivity disorder (ADHD).

1 2D Structure

N-Iodoallyl-2-Carbomethoxy-3-4-Fluorophenyl-Tropane

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

2.1.2 InChI

InChI=1S/C18H21FINO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h2-6,9,14-17H,7-8,10-11H2,1H3/b9-2+/t14-,15+,16+,17-/m0/s1

2.1.3 InChI Key

GTQLIPQFXVKRKJ-UNSMHXHVSA-N

2.1.4 Canonical SMILES

COC(=O)C1C2CCC(N2CC=CI)CC1C3=CC=C(C=C3)F

2.1.5 Isomeric SMILES

COC(=O)[C@@H]1[C@H]2CC[C@H](N2C/C=C/I)C[C@@H]1C3=CC=C(C=C3)F

2.2 Other Identifiers

2.2.1 UNII

1Q4092099O

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-carbomethoxy-3-(4-fluorophenyl)-n-(1-iodoprop-1-en-3-yl)nortropane

2. Iacft

3. N-iodoallyl-2-carbomethoxy-3-(4-fluorophenyl)tropane

2.3.2 Depositor-Supplied Synonyms

1. 180468-34-2

2. 1q4092099o

3. 8-azabicyclo(3.2.1)octane-2-carboxylic Acid, 3-(4-fluorophenyl)-8-((2e)-3-iodo-2-propenyl)-, Methyl Ester, (1r,2s,3s,5s)-

4. Iacft

5. Methyl (1r,2s,3s,5s)-3-(4-fluorophenyl)-8-[(e)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

6. Unii-1q4092099o

7. Iacft [mi]

8. N-iodoallyl-2-carbomethoxy-3-(4-fluorophenyl)tropane

9. Schembl1650069

10. Chembl4301492

11. Chebi:135696

12. Dtxsid901027571

13. 2beta-carbomethoxy-3beta-(4-fluorophenyl)-n-(3-iodo-e-allyl)nortropane

14. Db04947

15. Q4737006

16. (1r,5s)-3beta-(4-fluorophenyl)-8-(3-iodoallyl)-8-demethyltropane-2beta-carboxylic Acid Methyl Ester

17. (2r)-1-[(e)-3-iodoallyl]-2alpha,6alpha-ethano-3beta-(methoxycarbonyl)-4beta-(4-fluorophenyl)piperidine

18. 8-azabicyclo(3.2.1)octane-2-carboxylic Acid, 3-(4-fluorophenyl)-8-((2e)-3-iodo-2-propen-1-yl)-, Methyl Ester, (1r,2s,3s,5s)-

19. 8-azabicyclo(3.2.1)octane-2-carboxylic Acid, 3-(4-fluorophenyl)-8-(3-iodo-2-propenyl)-, Methyl Ester, (1r-(1.alpha.,2.alpha.,3.alpha.,5.alpha.,8(e)))-

20. 8-azabicyclo(3.2.1)octane-2-carboxylic Acid, 3-(4-fluorophenyl)-8-(3-iodo-2-propenyl)-, Methyl Ester, (1r-(1alpha,2alpha,3alpha,5alpha,8(e)))-

2.4 Create Date

2006-04-28

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₁FINO₂
Molecular Weight	429.3 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	429.06010 g/mol
Monoisotopic Mass	429.06010 g/mol
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	450
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Drug Indication

Investigated for use/treatment in attention deficit/hyperactivity disorder (ADHD), parkinson's disease, and pediatric indications.

5 Pharmacology and Biochemistry

5.1 Pharmacology

Altropane is a molecular-imaging agent that specifically binds to the dopamine transporter (DAT) protein found on the surface of dopamine-producing neurons, making it visible during SPECT imaging. Since most forms of Parkinsonian Syndromes result in a decreased number of dopamine-producing cells, it would be expected that these patients also have fewer DATs than do patients without PS. Thus, it is believed that altropane used in conjunction with SPECT imaging could be a useful test to distinguish Parkinsonian Syndrome tremors from non-Parkinsonian tremor: non-Parkinsonian patients would have more altropane-binding visible in the SPECT image, while Parkinsonian patients would have less.

5.2 Mechanism of Action

Positron emission tomography (PET) cameras are expensive and scarce, and the tests are non-reimbursable. A less costly and more available test such as a single photon emission computed tomography (SPECT) may be helpful in the diagnosis of early or atypical Parkinson's disease (PD) if its sensitivity is comparable to a PET scan. Altropane is an iodinated form of the N-allyl analog of WIN 35,428 which acts as a dopamine transport inhibitor. When radiolabeled with the gamma emitting isotope [123I], altropane serves as a SPECT ligand with high affinity and selectivity for the dopamine transporter. It is a good marker for dopamine neurons and is useful in detecting PD.

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