NAV

N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-NITRILOMETHYL-PYRIDYL]-THIOUREA

Identification

Generic Name
N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-NITRILOMETHYL-PYRIDYL]-THIOUREA
DrugBank Accession Number
DB07781
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 345.395
Monoisotopic: 345.105959054
Chemical Formula
C16H16FN5OS
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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 3-pyridinecarbonitriles. These are organic compounds containing a pyridine ring substituted at the 3-position by a carbonitrile group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
3-pyridinecarbonitriles
Direct Parent
3-pyridinecarbonitriles
Alternative Parents
Alkyl aryl ethers / Imidolactams / Aryl fluorides / Heteroaromatic compounds / Thioureas / Nitriles / Azacyclic compounds / Organopnictogen compounds / Organofluorides / Hydrocarbon derivatives
Substituents
3-pyridinecarbonitrile / Alkyl aryl ether / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Carbonitrile / Ether / Heteroaromatic compound / Hydrocarbon derivative
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
PQSCCWFMTRVFDA-UHFFFAOYSA-N
InChI
InChI=1S/C16H16FN5OS/c1-2-23-13-6-8-19-12(15(13)17)5-7-20-16(24)22-14-4-3-11(9-18)10-21-14/h3-4,6,8,10H,2,5,7H2,1H3,(H2,20,21,22,24)
IUPAC Name
3-(5-cyanopyridin-2-yl)-1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]thiourea
SMILES
CCOC1=C(F)C(CCNC(=S)NC2=NC=C(C=C2)C#N)=NC=C1

References

General References
Not Available
PubChem Compound
3000505
PubChem Substance
99444252
ChemSpider
2272097
ZINC
ZINC000003873317
PDBe Ligand
FPT
PDB Entries
1dtq

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 Solubility0.00967 mg/mLALOGPS
logP2.07ALOGPS
logP2.39Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)13.21Chemaxon
pKa (Strongest Basic)3.67Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area82.86 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity94.42 m3·mol-1Chemaxon
Polarizability35.23 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9842
Blood Brain Barrier+0.8232
Caco-2 permeable-0.5325
P-glycoprotein substrateSubstrate0.5316
P-glycoprotein inhibitor IInhibitor0.5992
P-glycoprotein inhibitor IINon-inhibitor0.6229
Renal organic cation transporterNon-inhibitor0.5627
CYP450 2C9 substrateNon-substrate0.7419
CYP450 2D6 substrateNon-substrate0.7557
CYP450 3A4 substrateNon-substrate0.582
CYP450 1A2 substrateInhibitor0.8343
CYP450 2C9 inhibitorInhibitor0.532
CYP450 2D6 inhibitorNon-inhibitor0.6707
CYP450 2C19 inhibitorInhibitor0.7257
CYP450 3A4 inhibitorNon-inhibitor0.6208
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8335
Ames testNon AMES toxic0.6199
CarcinogenicityNon-carcinogens0.8967
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4904 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6435
hERG inhibition (predictor II)Inhibitor0.5869
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 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

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
P04585
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
162041.05 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 21:25 / Updated at June 12, 2020 16:52