ETHYL 4-[(4-CHLOROPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE

Identification

Name
ETHYL 4-[(4-CHLOROPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE
Accession Number
DB07306
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: 283.754
Monoisotopic: 283.108754542
Chemical Formula
C13H18ClN3O2
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNitric oxide synthase, inducibleNot AvailableHuman
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
24894151
PubChem Substance
99443777
ChemSpider
24605321
BindingDB
36400
ChEMBL
CHEMBL1221660
HET
A11
PDB Entries
3e6l

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 Solubility0.137 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Piperidines
Sub Class
Piperidinecarboxylic acids and derivatives
Direct Parent
Piperidinecarboxylic acids
Alternative Parents
Secondary alkylarylamines / Aminopyridines and derivatives / Imidolactams / Aryl chlorides / Heteroaromatic compounds / Carbamate esters / Organic carbonic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organochlorides
show 3 more
Substituents
Piperidinecarboxylic acid / Aminopyridine / Secondary aliphatic/aromatic amine / Aryl chloride / Aryl halide / Pyridine / Imidolactam / Heteroaromatic compound / Carbamic acid ester / Carbonic acid derivative
show 14 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not 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 ...
Gene Name
NOS2
Uniprot ID
P35228
Uniprot Name
Nitric oxide synthase, inducible
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]

Drug created on September 15, 2010 15:20 / Updated on December 01, 2017 15:49