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Compound InformationSONAR Target prediction


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 Failures0
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
Chemical_iupac_name:2-amino-3-(3,4-dihydroxyphenyl)-propanoic acid
Drug_type:Approved Drug
Melting_point:276-278 oC
H2o_solubility:5000 mg/L
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

Found: 11 active | as graph: single | with analogs 2 3 4 5 6 7 8 9 10  Next >> 
Species: 4932
Condition: SPE00307050
Replicates: 2
Raw OD Value: r im 0.2857±0
Normalized OD Score: sc h 0.8111±0
Z-Score: -4.1665±0
p-Value: 0.000030932
Z-Factor: 0.599072
Fitness Defect: 10.3837
Bioactivity Statement: Active
Experimental Conditions
Plate Number and Position:1|H10
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:0.00 Celcius
Date:2006-08-17 YYYY-MM-DD
Plate CH Control (+):0.04065±0.00251
Plate DMSO Control (-):0.35225±0.00896
Plate Z-Factor:0.8897

DBLink | Rows returned: 182 3 Next >> 
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
RJC 01671 0.9474
LOPAC 00283 1.0000
LOPAC 00613 1.0000
LOPAC 01063 1.0000
SPE02300205 1.0000

active | Cluster 10977 | Additional Members: 9 | Rows returned: 3
SPE01505384 0.307692307692308
LOPAC 00613 0
LOPAC 01063 0

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