4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL

Identification

Name
4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL
Accession Number
DB07731
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
ZG0O47K626
CAS number
Not Available
Weight
Average: 218.2153
Monoisotopic: 218.091608972
Chemical Formula
C9H10N6O
InChI Key
AYZRKFOEZQBUEA-OUKQBFOZSA-N
InChI
InChI=1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)/b13-12+
IUPAC Name
4-[(E)-2-(3,5-diamino-1H-pyrazol-4-yl)diazen-1-yl]phenol
SMILES
NC1=C(\N=N\C2=CC=C(O)C=C2)C(N)=NN1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCyclin-dependent kinase 2Not 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
9859248
PubChem Substance
99444202
ChemSpider
21396024
ChEMBL
CHEMBL215205
HET
F18

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 Solubility0.424 mg/mLALOGPS
logP1.96ALOGPS
logP1.41ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)8.4ChemAxon
pKa (Strongest Basic)4.09ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area125.67 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity65.01 m3·mol-1ChemAxon
Polarizability21.67 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9087
Blood Brain Barrier+0.8854
Caco-2 permeable-0.5257
P-glycoprotein substrateNon-substrate0.7146
P-glycoprotein inhibitor INon-inhibitor0.968
P-glycoprotein inhibitor IINon-inhibitor0.992
Renal organic cation transporterNon-inhibitor0.8632
CYP450 2C9 substrateNon-substrate0.7941
CYP450 2D6 substrateNon-substrate0.8435
CYP450 3A4 substrateNon-substrate0.7388
CYP450 1A2 substrateInhibitor0.6963
CYP450 2C9 inhibitorNon-inhibitor0.8371
CYP450 2D6 inhibitorNon-inhibitor0.8522
CYP450 2C19 inhibitorNon-inhibitor0.5734
CYP450 3A4 inhibitorNon-inhibitor0.8134
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8024
Ames testAMES toxic0.6846
CarcinogenicityNon-carcinogens0.8134
BiodegradationNot ready biodegradable0.9955
Rat acute toxicity2.3385 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8835
hERG inhibition (predictor II)Non-inhibitor0.9049
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
1-hydroxy-2-unsubstituted benzenoids
Direct Parent
1-hydroxy-2-unsubstituted benzenoids
Alternative Parents
Imidolactams / Benzene and substituted derivatives / Pyrazoles / Heteroaromatic compounds / Azo compounds / Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds
show 1 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / Monocyclic benzene moiety / Imidolactam / Azole / Pyrazole / Heteroaromatic compound / Azo compound / Azacycle / Organoheterocyclic compound / Organic 1,3-dipolar compound
show 10 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Details
1. Cyclin-dependent kinase 2
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
Gene Name
CDK2
Uniprot ID
P24941
Uniprot Name
Cyclin-dependent kinase 2
Molecular Weight
33929.215 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 September 15, 2010 15:25 / Updated on December 01, 2017 15:55