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

Identification

Name
N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PYRIDYL]-THIOUREA
Accession Number
DB07797
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: 354.83
Monoisotopic: 354.071737756
Chemical Formula
C15H16ClFN4OS
InChI Key
VEBKSFPYWMOUBR-UHFFFAOYSA-N
InChI
InChI=1S/C15H16ClFN4OS/c1-2-22-12-6-8-18-11(14(12)17)5-7-19-15(23)21-13-4-3-10(16)9-20-13/h3-4,6,8-9H,2,5,7H2,1H3,(H2,19,20,21,23)
IUPAC Name
1-(5-chloropyridin-2-yl)-3-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]thiourea
SMILES
CCOC1=C(F)C(CCNC(=S)NC2=NC=C(Cl)C=C2)=NC=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot AvailableHIV-1
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
3000541
PubChem Substance
99444268
ChemSpider
2272113
HET
FTC
PDB Entries
1dtt / 1jlc

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 Solubility0.00278 mg/mLALOGPS
logP3.14ALOGPS
logP3.14ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)10.88ChemAxon
pKa (Strongest Basic)3.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area59.07 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity93.51 m3·mol-1ChemAxon
Polarizability35.46 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9932
Blood Brain Barrier+0.8912
Caco-2 permeable-0.5218
P-glycoprotein substrateSubstrate0.5633
P-glycoprotein inhibitor IInhibitor0.5074
P-glycoprotein inhibitor IINon-inhibitor0.7669
Renal organic cation transporterNon-inhibitor0.5445
CYP450 2C9 substrateNon-substrate0.6936
CYP450 2D6 substrateNon-substrate0.7528
CYP450 3A4 substrateNon-substrate0.5486
CYP450 1A2 substrateInhibitor0.8396
CYP450 2C9 inhibitorInhibitor0.5241
CYP450 2D6 inhibitorNon-inhibitor0.6664
CYP450 2C19 inhibitorInhibitor0.7603
CYP450 3A4 inhibitorNon-inhibitor0.6919
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8636
Ames testNon AMES toxic0.6216
CarcinogenicityNon-carcinogens0.8797
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4678 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5772
hERG inhibition (predictor II)Inhibitor0.5509
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Ethers
Direct Parent
Alkyl aryl ethers
Alternative Parents
Pyridines and derivatives / Imidolactams / Aryl fluorides / Aryl chlorides / Heteroaromatic compounds / Thioureas / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organofluorides
show 2 more
Substituents
Alkyl aryl ether / Aryl chloride / Aryl fluoride / Aryl halide / Pyridine / Imidolactam / Heteroaromatic compound / Thiourea / Azacycle / Organoheterocyclic compound
show 9 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
HIV-1
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. [PubMed:10592235]

Drug created on September 15, 2010 15:26 / Updated on December 01, 2017 15:56