4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine

Identification

Name
4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine
Accession Number
DB08787
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 344.198
Monoisotopic: 343.039150791
Chemical Formula
C16H11Cl2N5
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHeat shock protein HSP 90-alphaNot 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
3695754
PubChem Substance
99445258
ChemSpider
2927710
BindingDB
33224
ChEMBL
CHEMBL549340
HET
ZZ4
PDB Entries
2wi4

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 Solubility0.00279 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 FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

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 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.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Phenylpyrimidines
Alternative Parents
Dichlorobenzenes / Aminopyrimidines and derivatives / Aryl chlorides / Heteroaromatic compounds / Azo compounds / Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organochlorides
show 1 more
Substituents
5-phenylpyrimidine / 4-phenylpyrimidine / 1,3-dichlorobenzene / Aminopyrimidine / Chlorobenzene / Halobenzene / Aryl chloride / Aryl halide / Monocyclic benzene moiety / Benzenoid
show 14 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not 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. Under...
Gene Name
HSP90AA1
Uniprot ID
P07900
Uniprot Name
Heat shock protein HSP 90-alpha
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]

Drug created on September 15, 2010 15:34 / Updated on December 01, 2017 16:09