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Compound InformationSONAR Target prediction
Name:

Tubocurarine chloride pentahydrate (+)

Unique Identifier:Prest489
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C37Cl2H53N2O11
Molecular Weight:721.324 g/mol
X log p:22.267  (online calculus)
Lipinksi Failures1
TPSA40.16
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:7
Rotatable Bond Count:2
Canonical Smiles:[ClH-].O.O.O.O.O.Cl.COc1cc2CCN(C)C3Cc4cccc(Oc5c(O)c(OC)cc6CC[N+](C)(C)
C(Cc7ccc(O)c(Oc1cc32)c7)c65)c4
Generic_name:Tubocurarine
Drug_type:Approved Drug
Pharmgkb_id:PA451811
Drugbank_id:APRD00176
Cas_registry_number:6989-98-6
Drug_category:Neuromuscular Nondepolarizing Agents; Skeletal Muscle Relaxants; ATC:M03AA02;
ATC:M03AA04
Indication:Used as a diagnosis agent for myasthenia gravis; Used to facilitate the intubation
after induction of anesthesia in surgical procedure
Pharmacology:Tubocurarine, a naturally occurring alkaloid, is used to treat smoking withdrawl
syndrom.
Mechanism_of_action:Tubocurarine, the chief alkaloid in tobacco products, binds stereo-selectively to
nicotinic-cholinergic receptors at the autonomic ganglia, in the adrenal medulla, at
neuromuscular junctions, and in the brain. Two types of central nervous system
effects are believed to be the basis of Tubocurarine-s positively reinforcing
properties. A stimulating effect is exerted mainly in the cortex via the locus
ceruleus and a reward effect is exerted in the limbic system. At low doses the
stimulant effects predominate while at high doses the reward effects predominate.
Intermittent intravenous administration of Tubocurarine activates neurohormonal
pathways, releasing acetylcholine, norepinephrine, dopamine, serotonin, vasopressin,
beta-endorphin, growth hormone, and ACTH.
Organisms_affected:Humans and other mammals

Found: 3 nonactive as graph: single | with analogs 2 3 Next >> 
Species: 9606
Condition: TMPPre001
Replicates: 2
Raw OD Value: r im 2068.0000±0
Normalized OD Score: sc h 0.9928±0
Z-Score: -0.1626±0
p-Value: 0.870834
Z-Factor: -8.55904
Fitness Defect: 0.1383
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Prestwick
Plate Number and Position:8|A2
Drug Concentration:50.00 nM
OD Absorbance:0 nm
Robot Temperature:24.20 Celcius
Date:2006-10-10 YYYY-MM-DD
Plate CH Control (+):953±868.44324
Plate DMSO Control (-):1906.5±525.50956
Plate Z-Factor:-4.3660
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internal high similarity DBLink | Rows returned: 0

active | Cluster 3866 | Additional Members: 5 | Rows returned: 0

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