1-[2-(4-ETHOXY-3-FLUOROPYRIDIN-2-YL)ETHYL]-3-(5-METHYLPYRIDIN-2-YL)THIOUREA

Identification

Name
1-[2-(4-ETHOXY-3-FLUOROPYRIDIN-2-YL)ETHYL]-3-(5-METHYLPYRIDIN-2-YL)THIOUREA
Accession Number
DB08372
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: 334.412
Monoisotopic: 334.126360145
Chemical Formula
C16H19FN4OS
InChI Key
QOVMZMFNTIUFLU-UHFFFAOYSA-N
InChI
InChI=1S/C16H19FN4OS/c1-3-22-13-7-9-18-12(15(13)17)6-8-19-16(23)21-14-5-4-11(2)10-20-14/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,19,20,21,23)
IUPAC Name
3-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]-1-(5-methylpyridin-2-yl)thiourea
SMILES
CCOC1=C(F)C(CCNC(=S)NC2=CC=C(C)C=N2)=NC=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot AvailableHIV-1
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
9547984
PubChem Substance
99444843
ChemSpider
7826911
HET
PC0
PDB Entries
2hnz

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 Solubility0.0042 mg/mLALOGPS
logP2.64ALOGPS
logP3.05ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)10.93ChemAxon
pKa (Strongest Basic)3.86ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area59.07 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity93.74 m3·mol-1ChemAxon
Polarizability35.34 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9817
Blood Brain Barrier+0.8604
Caco-2 permeable-0.5179
P-glycoprotein substrateSubstrate0.5844
P-glycoprotein inhibitor IInhibitor0.5334
P-glycoprotein inhibitor IINon-inhibitor0.7881
Renal organic cation transporterNon-inhibitor0.5903
CYP450 2C9 substrateNon-substrate0.777
CYP450 2D6 substrateNon-substrate0.7428
CYP450 3A4 substrateNon-substrate0.5539
CYP450 1A2 substrateInhibitor0.8528
CYP450 2C9 inhibitorNon-inhibitor0.5313
CYP450 2D6 inhibitorNon-inhibitor0.6598
CYP450 2C19 inhibitorInhibitor0.7592
CYP450 3A4 inhibitorNon-inhibitor0.6138
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8149
Ames testNon AMES toxic0.6275
CarcinogenicityNon-carcinogens0.8842
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4840 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7414
hERG inhibition (predictor II)Inhibitor0.6313
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
Methylpyridines / Imidolactams / Aryl fluorides / Heteroaromatic compounds / Thioureas / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organofluorides / Hydrocarbon derivatives
Substituents
Alkyl aryl ether / Methylpyridine / Aryl fluoride / Aryl halide / Pyridine / Imidolactam / Heteroaromatic compound / Thiourea / Azacycle / Organoheterocyclic compound
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
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. [PubMed:10592235]
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 15:31 / Updated on November 09, 2017 04:31