Pyrazolanthrone

Identification

Generic Name
Pyrazolanthrone
DrugBank Accession Number
DB01782
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 220.2261
Monoisotopic: 220.063662888
Chemical Formula
C14H8N2O
Synonyms
  • 1,9-Pyrazoloanthrone
  • Anthra(1,9-cd)pyrazol-6(2H)-one
  • Pyrazoleanthrone
External IDs
  • C.I. 70300
  • CI 70300
  • NSC-75890
  • SP-600125
  • SP600125

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UC-Jun-amino-terminal kinase-interacting protein 1Not AvailableHumans
UMitogen-activated protein kinase 8Not AvailableHumans
UDual specificity protein kinase TTKNot AvailableHumans
UMitogen-activated protein kinase 10Not AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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 / Aromatic heteropolycyclic compound / Aryl ketone / Azacycle / Azole / Benzopyrazole / Heteroaromatic compound / Hydrocarbon derivative / Indazole / Ketone
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
1TW30Y2766
CAS number
129-56-6
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[7.6.1.0^{2,7}.0^{13,16}]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

References

General References
Not Available
PubChem Compound
8515
PubChem Substance
46507936
ChemSpider
8201
BindingDB
50433916
ChEBI
90695
ChEMBL
CHEMBL7064
ZINC
ZINC000096298875
PDBe Ligand
537
Wikipedia
1,9-Pyrazoloanthrone
PDB Entries
1pmv / 1uki / 2zmd / 4feu / 5lvl

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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)10.02Chemaxon
pKa (Strongest Basic)0.96Chemaxon
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/MSsplash10-00di-0090000000-37795c0058fdb76238b2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-de514d59b265dd24e6bd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-11221582b0ce6b695d4e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-de514d59b265dd24e6bd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-c5384acb1d498394dd11
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0490000000-0b3efbb0d4de039f6fa9
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-150.3401691
predicted
DarkChem Lite v0.1.0
[M-H]-148.3666
predicted
DeepCCS 1.0 (2019)
[M+H]+151.3675691
predicted
DarkChem Lite v0.1.0
[M+H]+150.76218
predicted
DeepCCS 1.0 (2019)
[M+Na]+151.0870691
predicted
DarkChem Lite v0.1.0
[M+Na]+156.70537
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
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. [Article]
Kind
Protein
Organism
Humans
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. [Article]
Kind
Protein
Organism
Humans
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. [Article]
Kind
Protein
Organism
Humans
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. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52