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Identification
Name1-[2-(4-ETHOXY-3-FLUOROPYRIDIN-2-YL)ETHYL]-3-(5-METHYLPYRIDIN-2-YL)THIOUREA
Accession NumberDB08372
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 334.412
Monoisotopic: 334.126360145
Chemical FormulaC16H19FN4OS
InChI KeyQOVMZMFNTIUFLU-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Gag-Pol polyproteinProteinunknownNot AvailableHIV-1P03366 details
Gag-Pol polyproteinProteinunknownNot AvailableHIV-1P04585 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassAminopyridines and derivatives
Direct ParentAminopyridines and derivatives
Alternative Parents
Substituents
  • Methylpyridine
  • Aminopyridine
  • Alkyl aryl ether
  • Imidolactam
  • Aryl halide
  • Aryl fluoride
  • Heteroaromatic compound
  • Thiourea
  • Thiocarbonic acid derivative
  • Azacycle
  • Ether
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot 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 spherical particles, recruiting the viral Env proteins, and packaging the genomic RNA via direct interactions with the RNA packaging sequence (Psi). Gag-Pol polyprotein may regulate its own translation, by...
Gene Name:
gag-pol
Uniprot ID:
P03366
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 spherical particles, recruiting the viral Env proteins, and packaging the genomic RNA via direct interactions with the RNA packaging sequence (Psi). Gag-Pol polyprotein may regulate its own translation, by...
Gene Name:
gag-pol
Uniprot ID:
P04585
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 ]
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Drug created on September 15, 2010 15:31 / Updated on August 17, 2016 12:24