2,6-Dihydroanthra/1,9-Cd/Pyrazol-6-One

Identification

Name
2,6-Dihydroanthra/1,9-Cd/Pyrazol-6-One
Accession Number
DB01782  (EXPT00232)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-75890
Categories
Not Available
UNII
1TW30Y2766
CAS number
Not Available
Weight
Average: 220.2261
Monoisotopic: 220.063662888
Chemical Formula
C14H8N2O
InChI Key
ACPOUJIDANTYHO-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[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
SMILES
O=C1C2=CC=CC3=C2C(=NN3)C2=C1C=CC=C2

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 10Not AvailableHuman
UC-Jun-amino-terminal kinase-interacting protein 1Not AvailableHuman
UMitogen-activated protein kinase 8Not AvailableHuman
UDual specificity protein kinase TTKNot AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
8515
PubChem Substance
46507936
ChemSpider
8201
BindingDB
50433916
ChEBI
90695
ChEMBL
CHEMBL7064
HET
537
PDB Entries
1pmv / 1uki / 2zmd / 4feu / 5lvl

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.186 mg/mLALOGPS
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 Area45.75 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity65.35 m3·mol-1ChemAxon
Polarizability22.72 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9954
Caco-2 permeable-0.5697
P-glycoprotein substrateNon-substrate0.7784
P-glycoprotein inhibitor INon-inhibitor0.8487
P-glycoprotein inhibitor IINon-inhibitor0.8388
Renal organic cation transporterNon-inhibitor0.7004
CYP450 2C9 substrateNon-substrate0.8372
CYP450 2D6 substrateNon-substrate0.8203
CYP450 3A4 substrateNon-substrate0.6159
CYP450 1A2 substrateInhibitor0.9256
CYP450 2C9 inhibitorNon-inhibitor0.9071
CYP450 2D6 inhibitorInhibitor0.8932
CYP450 2C19 inhibitorNon-inhibitor0.9025
CYP450 3A4 inhibitorInhibitor0.5899
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7593
Ames testAMES toxic0.5266
CarcinogenicityNon-carcinogens0.9207
BiodegradationNot ready biodegradable0.9906
Rat acute toxicity1.9224 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8938
hERG inhibition (predictor II)Non-inhibitor0.9041
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Anthracenes
Sub Class
Not Available
Direct Parent
Anthracenes
Alternative Parents
Indazoles / Aryl ketones / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Anthracene / Benzopyrazole / Indazole / Aryl ketone / Heteroaromatic compound / Pyrazole / Azole / Ketone / Azacycle / Organoheterocyclic compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Map kinase kinase activity
Specific Function
Serine/threonine-protein kinase involved in various processes such as neuronal proliferation, differentiation, migration and programmed cell death. Extracellular stimuli such as proinflammatory cyt...
Gene Name
MAPK10
Uniprot ID
P53779
Uniprot Name
Mitogen-activated protein kinase 10
Molecular Weight
52585.015 Da
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:17139284]
  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:17016423]
  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:10592235]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein kinase inhibitor activity
Specific Function
The JNK-interacting protein (JIP) group of scaffold proteins selectively mediates JNK signaling by aggregating specific components of the MAPK cascade to form a functional JNK signaling module. Req...
Gene Name
MAPK8IP1
Uniprot ID
Q9UQF2
Uniprot Name
C-Jun-amino-terminal kinase-interacting protein 1
Molecular Weight
77523.56 Da
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:10592235]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Serine/threonine-protein kinase involved in various processes such as cell proliferation, differentiation, migration, transformation and programmed cell death. Extracellular stimuli such as proinfl...
Gene Name
MAPK8
Uniprot ID
P45983
Uniprot Name
Mitogen-activated protein kinase 8
Molecular Weight
48295.14 Da
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:10592235]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein tyrosine kinase activity
Specific Function
Phosphorylates proteins on serine, threonine, and tyrosine. Probably associated with cell proliferation. Essential for chromosome alignment by enhancing AURKB activity (via direct CDCA8 phosphoryla...
Gene Name
TTK
Uniprot ID
P33981
Uniprot Name
Dual specificity protein kinase TTK
Molecular Weight
97071.5 Da
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:10592235]

Drug created on June 13, 2005 07:24 / Updated on October 02, 2017 05:03