NAV

4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE

Identification

Generic Name
4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE
DrugBank Accession Number
DB07343
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 373.196
Monoisotopic: 372.029314386
Chemical Formula
C16H10Cl2N6O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot Available
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 diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Ethers
Direct Parent
Diarylethers
Alternative Parents
1,3,5-triazine-2,4-diamines / Phenoxy compounds / Phenol ethers / Aniline and substituted anilines / Benzonitriles / Dichlorobenzenes / 1,3,5-triazines / Aryl chlorides / Heteroaromatic compounds / Secondary amines
show 6 more
Substituents
1,3,5-triazine / 1,3-dichlorobenzene / 2,4-diamine-s-triazine / Amine / Amino-1,3,5-triazine / Aminotriazine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide
show 22 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
NFNNMVVXXITVGD-UHFFFAOYSA-N
InChI
InChI=1S/C16H10Cl2N6O/c17-11-2-1-3-12(18)13(11)25-16-23-14(20)22-15(24-16)21-10-6-4-9(8-19)5-7-10/h1-7H,(H3,20,21,22,23,24)
IUPAC Name
4-{[4-amino-6-(2,6-dichlorophenoxy)-1,3,5-triazin-2-yl]amino}benzonitrile
SMILES
NC1=NC(OC2=C(Cl)C=CC=C2Cl)=NC(NC2=CC=C(C=C2)C#N)=N1

References

General References
Not Available
PubChem Compound
448532
PubChem Substance
99443814
ChemSpider
395301
ChEMBL
CHEMBL70967
ZINC
ZINC000005932851
PDBe Ligand
ADB
PDB Entries
1s9e

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 Solubility0.0198 mg/mLALOGPS
logP3.96ALOGPS
logP5.07Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)10.4Chemaxon
pKa (Strongest Basic)3.91Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area109.74 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity97.12 m3·mol-1Chemaxon
Polarizability35.36 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9749
Blood Brain Barrier+0.9189
Caco-2 permeable-0.5104
P-glycoprotein substrateNon-substrate0.8256
P-glycoprotein inhibitor INon-inhibitor0.8199
P-glycoprotein inhibitor IINon-inhibitor0.8963
Renal organic cation transporterNon-inhibitor0.7887
CYP450 2C9 substrateNon-substrate0.8224
CYP450 2D6 substrateNon-substrate0.8524
CYP450 3A4 substrateNon-substrate0.5899
CYP450 1A2 substrateInhibitor0.7747
CYP450 2C9 inhibitorNon-inhibitor0.8238
CYP450 2D6 inhibitorNon-inhibitor0.9146
CYP450 2C19 inhibitorNon-inhibitor0.6821
CYP450 3A4 inhibitorNon-inhibitor0.7753
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5419
Ames testNon AMES toxic0.5995
CarcinogenicityNon-carcinogens0.9127
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.1213 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8173
hERG inhibition (predictor II)Non-inhibitor0.7148
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-MSsplash10-00e9-3938000000-534dcdf55e97bd75eb3f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-decaf679fa0eb7ead2de
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-cb156a49fef0dadc6a25
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-7f6a1ddeea3481ba94a2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0109000000-540ae6bc48ac2c511062
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-0908000000-2b98133a40fafb4fbe86
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-3900000000-bfc0e5f07c36c224fda3
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]-172.62424
predicted
DeepCCS 1.0 (2019)
[M+H]+174.98224
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.11774
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gag-Pol polyprotein
Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P03366
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
163287.51 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 21:20 / Updated at June 12, 2020 16:52