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Identification
Name2,6-Dihydroanthra/1,9-Cd/Pyrazol-6-One
Accession NumberDB01782  (EXPT00232)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 220.2261
Monoisotopic: 220.063662888
Chemical FormulaC14H8N2O
InChI KeyACPOUJIDANTYHO-UHFFFAOYSA-N
InChI
InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
IUPAC Name
14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
SMILES
O=C1C2=CC=CC3=C2C(=NN3)C2=C1C=CC=C2
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassAcenes and Derivatives
SubclassAnthracenes
Direct parentAnthraquinones
Alternative parentsIndazoles; Benzene and Substituted Derivatives; Pyrazoles; Ketones; Polyamines
Substituentsbenzopyrazole; indazole; benzene; pyrazole; azole; ketone; polyamine; carbonyl group; organonitrogen compound
Classification descriptionThis compound belongs to the anthraquinones. These are organic compounds containing anthracene-9,10-quinone, an anthracene derivative with two ketone groups attached to the central benzene ring.
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 + 1.0
Blood Brain Barrier + 0.9954
Caco-2 permeable - 0.5697
P-glycoprotein substrate Non-substrate 0.7784
P-glycoprotein inhibitor I Non-inhibitor 0.8487
P-glycoprotein inhibitor II Non-inhibitor 0.8388
Renal organic cation transporter Non-inhibitor 0.7004
CYP450 2C9 substrate Non-substrate 0.8372
CYP450 2D6 substrate Non-substrate 0.8203
CYP450 3A4 substrate Non-substrate 0.6159
CYP450 1A2 substrate Inhibitor 0.9256
CYP450 2C9 substrate Non-inhibitor 0.9071
CYP450 2D6 substrate Inhibitor 0.8932
CYP450 2C19 substrate Non-inhibitor 0.9025
CYP450 3A4 substrate Inhibitor 0.5899
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7593
Ames test AMES toxic 0.5266
Carcinogenicity Non-carcinogens 0.9207
Biodegradation Not ready biodegradable 0.9906
Rat acute toxicity 1.9224 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8938
hERG inhibition (predictor II) Non-inhibitor 0.9041
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.86e-01 g/lALOGPS
logP2.76ALOGPS
logP2.82ChemAxon
logS-3.1ALOGPS
pKa (strongest acidic)12.77ChemAxon
pKa (strongest basic)0.46ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count1ChemAxon
polar surface area45.75ChemAxon
rotatable bond count0ChemAxon
refractivity65.35ChemAxon
polarizability22.72ChemAxon
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 Compound8515
PubChem Substance46507936
ChemSpider8201
BindingDB16018
HET537
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Mitogen-activated protein kinase 10

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Mitogen-activated protein kinase 10 P53779 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

2. C-Jun-amino-terminal kinase-interacting protein 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
C-Jun-amino-terminal kinase-interacting protein 1 Q9UQF2 Details

References:

  1. 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

3. Mitogen-activated protein kinase 8

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Mitogen-activated protein kinase 8 P45983 Details

References:

  1. 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

4. Dual specificity protein kinase TTK

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Dual specificity protein kinase TTK P33981 Details

References:

  1. 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

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