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Identification
Name4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL
Accession NumberDB07731
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 218.2153
Monoisotopic: 218.091608972
Chemical FormulaC9H10N6O
InChI KeyInChIKey=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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenols and derivatives. These are compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenols and derivatives
Direct ParentPhenols and derivatives
Alternative Parents
Substituents
  • Phenol
  • Imidolactam
  • Primary aromatic amine
  • Heteroaromatic compound
  • Pyrazole
  • Azole
  • Azo compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

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, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synt...
Gene Name:
CDK2
Uniprot ID:
P24941
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 ]
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Drug created on September 15, 2010 15:25 / Updated on September 16, 2013 18:07