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

Identification

Generic Name
4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine
DrugBank Accession Number
DB08787
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 344.198
Monoisotopic: 343.039150791
Chemical Formula
C16H11Cl2N5
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHeat shock protein HSP 90-alphaNot 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 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
1,3-dichlorobenzene / 4-phenylpyrimidine / 5-phenylpyrimidine / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Azo compound
show 14 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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-[(1E)-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

References

General References
Not Available
PubChem Compound
3695754
PubChem Substance
99445258
ChemSpider
2927710
BindingDB
33224
ChEMBL
CHEMBL549340
ZINC
ZINC000100037036
PDBe Ligand
ZZ4
PDB Entries
2wi4

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 Solubility0.00279 mg/mLALOGPS
logP4.79ALOGPS
logP5.55Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)16.1Chemaxon
pKa (Strongest Basic)3.35Chemaxon
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-MSsplash10-0pb9-2649000000-94c29c796774d01f07f0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-29a988ba7e2ddf7bf27a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0019000000-eeba2df79f86380a2d62
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-32ffe6c420350563e876
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0159-5019000000-4a33eb87c552d5890e13
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05i4-0931000000-ae1e8bad16ff697a10d1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-c6277b78256f9fa90943
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]-174.19122
predicted
DeepCCS 1.0 (2019)
[M+H]+176.54921
predicted
DeepCCS 1.0 (2019)
[M+Na]+183.66148
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
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. [Article]

Drug created at September 15, 2010 21:34 / Updated at June 12, 2020 16:52