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Identification
NameAlsterpaullone
Accession NumberDB04014  (EXPT00590)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 293.2768
Monoisotopic: 293.080041233
Chemical FormulaC16H11N3O3
InChI KeyInChIKey=OLUKILHGKRVDCT-UHFFFAOYSA-N
InChI
InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
IUPAC Name
14-nitro-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,17}]octadeca-1(11),2(7),3,5,12,14,16-heptaen-9-one
SMILES
[O-][N+](=O)C1=CC2=C(NC3=C2CC(=O)NC2=C3C=CC=C2)C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassBenzazepines
SubclassNot Available
Direct parentBenzazepines
Alternative parentsNitrobenzenes; Indoles; Azepines; Pyrroles; Nitronic Acids; Secondary Carboxylic Acid Amides; Nitro Compounds; Polyamines; Carboxylic Acids; Organic Oxoazanium Compounds
Substituentsindole or derivative; indole; nitrobenzene; azepine; benzene; pyrrole; secondary carboxylic acid amide; carboxamide group; nitronic acid; nitro compound; organic oxoazanium; polyamine; carboxylic acid; carboxylic acid derivative; amine; organonitrogen compound
Classification descriptionThis compound belongs to the benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom).
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9809
Blood Brain Barrier + 0.9749
Caco-2 permeable - 0.5713
P-glycoprotein substrate Non-substrate 0.6102
P-glycoprotein inhibitor I Non-inhibitor 0.8446
P-glycoprotein inhibitor II Non-inhibitor 0.91
Renal organic cation transporter Non-inhibitor 0.8442
CYP450 2C9 substrate Non-substrate 0.7327
CYP450 2D6 substrate Non-substrate 0.8348
CYP450 3A4 substrate Substrate 0.6117
CYP450 1A2 substrate Inhibitor 0.6909
CYP450 2C9 substrate Non-inhibitor 0.7408
CYP450 2D6 substrate Non-inhibitor 0.7548
CYP450 2C19 substrate Non-inhibitor 0.5922
CYP450 3A4 substrate Inhibitor 0.8826
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6804
Ames test AMES toxic 0.622
Carcinogenicity Non-carcinogens 0.8178
Biodegradation Not ready biodegradable 0.9851
Rat acute toxicity 2.4368 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9892
hERG inhibition (predictor II) Non-inhibitor 0.7521
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.37e-02 g/lALOGPS
logP3.07ALOGPS
logP2.68ChemAxon
logS-4.1ALOGPS
pKa (strongest acidic)12.45ChemAxon
pKa (strongest basic)-5.1ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count2ChemAxon
polar surface area90.71ChemAxon
rotatable bond count1ChemAxon
refractivity83.01ChemAxon
polarizability29.68ChemAxon
number of rings4ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound5005498
PubChem Substance46504736
ChemSpider4185120
BindingDB7262
Therapeutic Targets DatabaseDNC000188
HETATU
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Cyclin-dependent kinase 5

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cyclin-dependent kinase 5 Q00535 Details

References:

  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. Pubmed

2. Cyclin-dependent kinase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: inhibitor

Components

Name UniProt ID Details
Cyclin-dependent kinase 1 P06493 Details

References:

  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. Pubmed

3. Glycogen synthase kinase-3 beta

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glycogen synthase kinase-3 beta P49841 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23