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Compound InformationSONAR Target prediction
Name:

DIAZEPAM

Unique Identifier:SPE01900003
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C16ClH13N2O
Molecular Weight:271.637 g/mol
X log p:16.965  (online calculus)
Lipinksi Failures1
TPSA32.67
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:3
Rotatable Bond Count:1
Canonical Smiles:CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc12
Therapeutics:minor tranquilzer, sedative
Generic_name:Diazepam
Chemical_iupac_name:9-chloro-2-methyl-6-phenyl-2,5-diazabicyclo[5.4.0]undeca-5,8,10,12-tetraen-3-one
Drug_type:Approved Drug
Pharmgkb_id:PA449283
Kegg_compound_id:C06948
Drugbank_id:APRD00642
Melting_point:125-126oC
H2o_solubility:Slightly soluble (50 mg/L)
Logp:2.988
Isoelectric_point:3.4
Cas_registry_number:439-14-5
Mass_spectrum:http://webbook.nist.gov/cgi/cbook.cgi?Spec=C439145&Index=0&Type=Mass&Large=on
Drug_category:Adjuvants, Anesthesia; Anesthetics, Intravenous; Anti-Anxiety Agents;
Anticonvulsants; Antiemetics; GABA Modulators; Hypnotics and Sedatives; Muscle
Relaxants, Central; ATC:N05BA01; ATC:N05BA17
Indication:Used in the treatment of severe anxiety disorders, as a hypnotic in the short-term
management of insomnia, as a sedative and premedicant, as an anticonvulsant, and in
the management of alcohol withdrawal syndrome.
Pharmacology:Diazepam, a benzodiazepine, generates the same active metabolite as chlordiazepoxide
and clorazepate. In animals, diazepam appears to act on parts of the limbic system,
the thalamus and hypothalamus, and induces calming effects. Diazepam, unlike
chlorpromazine and reserpine, has no demonstrable peripheral autonomic blocking
action, nor does it produce extrapyramidal side effects; however, animals treated
with diazepam do have a transient ataxia at higher doses. Diazepam was found to have
transient cardiovascular depressor effects in dogs. Long-term experiments in rats
revealed no disturbances of endocrine function. Injections into animals have
produced localized irritation of tissue surrounding injection sites and some
thickening of veins after intravenous use.
Mechanism_of_action:Benzodiazepines bind nonspecifically to benzodiazepine receptors which mediate
sleep, affects muscle relaxation, anticonvulsant activity, motor coordination, and
memory. As benzodiazepine receptors are thought to be coupled to gamma-aminobutyric
acid-A (GABAA) receptors, this enhances the effects of GABA by increasing
GABA affinity for the GABA receptor. Binding of GABA to the site opens the chloride
channel, resulting in a hyperpolarized cell membrane that prevents further
excitation of the cell.
Organisms_affected:Humans and other mammals

Found: 101 nonactive as graph: single | with analogs 2 3 4 5 6 7 8 9 10  Next >> [101]
Species: 4932
Condition: APC9
Replicates: 2
Raw OD Value: r im 0.6758±0.0113137
Normalized OD Score: sc h 0.9821±0.0116027
Z-Score: -0.9654±0.615775
p-Value: 0.37869
Z-Factor: -10.3565
Fitness Defect: 0.971
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:22|H6
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:23.70 Celcius
Date:2007-11-22 YYYY-MM-DD
Plate CH Control (+):0.04225±0.00040
Plate DMSO Control (-):0.67065±0.19760
Plate Z-Factor:-0.0494
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DBLink | Rows returned: 3
3016 9-chloro-2-methyl-6-phenyl-2,5-diazabicyclo[5.4.0]undeca-5,8,10,12-tetraen-3-one
450830 9-chloro-2-methyl-6-phenyl-2,5-diazabicyclo[5.4.0]undeca-5,8,10,12-tetraen-3-one
6452650 9-chloro-2-methyl-6-phenyl-2,5-diazabicyclo[5.4.0]undeca-5,8,10,12-tetraen-3-one hydrochloride

internal high similarity DBLink | Rows returned: 0

active | Cluster 12033 | Additional Members: 4 | Rows returned: 0

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