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Identification
NameETHYL 4-[(4-CHLOROPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE
Accession NumberDB07306
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: 283.754
Monoisotopic: 283.108754542
Chemical FormulaC13H18ClN3O2
InChI KeyInChIKey=YQEYLCGMINXDBN-UHFFFAOYSA-N
InChI
InChI=1S/C13H18ClN3O2/c1-2-19-13(18)17-7-4-11(5-8-17)16-12-9-10(14)3-6-15-12/h3,6,9,11H,2,4-5,7-8H2,1H3,(H,15,16)
IUPAC Name
ethyl 4-[(4-chloropyridin-2-yl)amino]piperidine-1-carboxylate
SMILES
CCOC(=O)N1CCC(CC1)NC1=NC=CC(Cl)=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassPiperidinecarboxylic acids and derivatives
Direct ParentPiperidinecarboxylic acids
Alternative Parents
Substituents
  • Piperidinecarboxylic acid
  • Secondary aliphatic/aromatic amine
  • Aminopyridine
  • 4-aminopiperidine
  • Imidolactam
  • Pyridine
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Tertiary amine
  • Azacycle
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9401
Caco-2 permeable-0.5126
P-glycoprotein substrateSubstrate0.5888
P-glycoprotein inhibitor INon-inhibitor0.53
P-glycoprotein inhibitor IINon-inhibitor0.6424
Renal organic cation transporterNon-inhibitor0.6523
CYP450 2C9 substrateNon-substrate0.7987
CYP450 2D6 substrateNon-substrate0.7277
CYP450 3A4 substrateSubstrate0.5148
CYP450 1A2 substrateNon-inhibitor0.5389
CYP450 2C9 inhibitorNon-inhibitor0.5335
CYP450 2D6 inhibitorNon-inhibitor0.6325
CYP450 2C19 inhibitorInhibitor0.675
CYP450 3A4 inhibitorNon-inhibitor0.8702
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7978
Ames testNon AMES toxic0.6311
CarcinogenicityNon-carcinogens0.9131
BiodegradationNot ready biodegradable0.9816
Rat acute toxicity2.7527 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6572
hERG inhibition (predictor II)Inhibitor0.6697
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 Solubility0.137 mg/mLALOGPS
logP2.89ALOGPS
logP1.66ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)5.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.46 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity75.31 m3·mol-1ChemAxon
Polarizability29.74 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Tetrahydrobiopterin binding
Specific Function:
Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions. Also has nitrosylase activity and mediates cysteine S-nitrosylation of cytoplasmic target proteins such COX2. As component of the iNOS-S100A8/9 transnitrosylase complex involved in the selective inflammatory stimulus-dependent S-n...
Gene Name:
NOS2
Uniprot ID:
P35228
Molecular Weight:
131116.3 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 15:20 / Updated on September 16, 2013 18:06