Compound Information | SONAR Target prediction | Name: | METHYLDOPA | Unique Identifier: | SPE01500403 | MolClass: | Checkout models in ver1.5 and ver1.0 | Molecular Formula: | | Molecular Weight: | 198.111 g/mol | X log p: | 4.691 (online calculus) | Lipinksi Failures | 0 | TPSA | 17.07 | Hydrogen Bond Donor Count: | 0 | Hydrogen Bond Acceptors Count: | 5 | Rotatable Bond Count: | 3 | Canonical Smiles: | CC(N)(Cc1ccc(O)c(O)c1)C(O)=O | Class: | alkaloid | Source: | synthetic | Therapeutics: | antihypertensive | Generic_name: | Levodopa | Chemical_iupac_name: | 2-amino-3-(3,4-dihydroxyphenyl)-propanoic acid | Drug_type: | Approved Drug | Pharmgkb_id: | PA450213 | Kegg_compound_id: | C00355 | Drugbank_id: | APRD00309 | Melting_point: | 276-278 oC | H2o_solubility: | 5000 mg/L | Logp: | -2.244 | Isoelectric_point: | 2.32 | Cas_registry_number: | 59-92-7 | Mass_spectrum: | http://webbook.nist.gov/cgi/cbook.cgi?Spec=C59927&Index=0&Type=Mass&Large=on | Drug_category: | Dopamine Agents; Antiparkinson Agents; Antidyskinetics; ATC:N04BA01; ATC:N04BA04 | Indication: | For the treatment of idiopathic Parkinson-s disease (Paralysis Agitans), postencephalitic parkinsonism, symptomatic parkinsonism which may follow injury to the nervous system by carbon monoxide intoxication, and manganese intoxication. | Pharmacology: | Levodopa (L-dopa) is used to replace dopamine lost in Parkinson-s disease because dopamine itself cannot cross the blood-brain barrier where its precursor can. However, L-DOPA is converted to dopamine in the periphery as well as in the CNS, so it is administered with a peripheral DDC (dopamine decarboxylase) inhibitor such as carbidopa, without which 90% is metabolised in the gut wall, and with a COMT inhibitor if possible; this prevents about a 5% loss. The form given therapeutically is therefore a prodrug which avoids decarboxylation in the stomach and periphery, can cross the blood-brain barrier, and once in the brain is converted to the neurotransmitter dopamine by the enzyme aromatic-L-amino-acid decarboxylase. | Mechanism_of_action: | Striatal dopamine levels in symptomatic Parkinson-s disease are decreased by 60 to 80%, striatal dopaminergic neurotransmission may be enhanced by exogenous supplementation of dopamine through administration of dopamine-s precursor, levodopa. A small percentage of each levodopa dose crosses the blood-brain barrier and is decarboxylated to dopamine. This newly formed dopamine then is available to stimulate dopaminergic receptors, thus compensating for the depleted supply of endogenous dopamine. | Organisms_affected: | Humans and other mammals |
Species: |
4932 |
Condition: |
SPE01504059 |
Replicates: |
2 |
Raw OD Value: r im |
0.7268±0 |
Normalized OD Score: sc h |
0.9416±0 |
Z-Score: |
-2.1750±0 |
p-Value: |
0.02963 |
Z-Factor: |
-0.718981 |
Fitness Defect: |
3.519 |
Bioactivity Statement: |
Nonactive |
Experimental Conditions | | Library: | SpectrumTMP | Plate Number and Position: | 1|H10 | Drug Concentration: | 50.00 nM | OD Absorbance: | 0 nm | Robot Temperature: | 0.00 Celcius | Date: | 2006-08-13 YYYY-MM-DD | Plate CH Control (+): | 0.0408±0.00085 | Plate DMSO Control (-): | 0.7518±0.02955 | Plate Z-Factor: | 0.8730 |
| png ps pdf |
836 |
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid |
4138 |
2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid |
6047 |
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid |
22040 |
[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]azanium chloride |
38852 |
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid trihydrate |
38853 |
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid |
internal high similarity DBLink | Rows returned: 5 | |
active | Cluster 10977 | Additional Members: 9 | Rows returned: 3 | |
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