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Identification
Name4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine
Accession NumberDB08787
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: 344.198
Monoisotopic: 343.039150791
Chemical FormulaC16H11Cl2N5
InChI KeyInChIKey=UNJMNJFPEVJCQK-GHVJWSGMSA-N
InChI
InChI=1S/C16H11Cl2N5/c17-10-6-7-12(13(18)8-10)15-14(9-20-16(19)21-15)23-22-11-4-2-1-3-5-11/h1-9H,(H2,19,20,21)/b23-22+
IUPAC Name
4-(2,4-dichlorophenyl)-5-[(E)-2-phenyldiazen-1-yl]pyrimidin-2-amine
SMILES
NC1=NC(=C(C=N1)\N=N\C1=CC=CC=C1)C1=C(Cl)C=C(Cl)C=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentPhenylpyrimidines
Alternative Parents
Substituents
  • 4-phenylpyrimidine
  • 1,3-dichlorobenzene
  • Halobenzene
  • Chlorobenzene
  • Benzenoid
  • Primary aromatic amine
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Azo compound
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Organochloride
  • Organohalogen 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+1.0
Blood Brain Barrier+0.9132
Caco-2 permeable+0.8478
P-glycoprotein substrateNon-substrate0.768
P-glycoprotein inhibitor INon-inhibitor0.8734
P-glycoprotein inhibitor IINon-inhibitor0.9565
Renal organic cation transporterNon-inhibitor0.7143
CYP450 2C9 substrateNon-substrate0.9103
CYP450 2D6 substrateNon-substrate0.8916
CYP450 3A4 substrateNon-substrate0.6378
CYP450 1A2 substrateInhibitor0.5611
CYP450 2C9 inhibitorNon-inhibitor0.6582
CYP450 2D6 inhibitorNon-inhibitor0.5634
CYP450 2C19 inhibitorNon-inhibitor0.6338
CYP450 3A4 inhibitorNon-inhibitor0.8929
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5493
Ames testNon AMES toxic0.7623
CarcinogenicityNon-carcinogens0.7751
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5300 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8852
hERG inhibition (predictor II)Non-inhibitor0.9153
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 Solubility0.00279 mg/mLALOGPS
logP4.79ALOGPS
logP5.55ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)16.1ChemAxon
pKa (Strongest Basic)2.35ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area76.52 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity96.06 m3·mol-1ChemAxon
Polarizability33.8 Å3ChemAxon
Number of Rings3ChemAxon
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:
Tpr domain binding
Specific Function:
Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Undergoes a functional cycle that is linked to its ATPase activity. This cycle probably induces conformational changes in the client proteins, thereby causing their activation. Interacts dynamically with v...
Gene Name:
HSP90AA1
Uniprot ID:
P07900
Molecular Weight:
84659.015 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 15:34 / Updated on September 16, 2013 18:11