NAV

4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid

Identification

Generic Name
4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid
DrugBank Accession Number
DB08385
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 270.3263
Monoisotopic: 270.13682783
Chemical Formula
C16H18N2O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UFatty-acid amide hydrolase 1Not AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Not Available
Direct Parent
Quinolines and derivatives
Alternative Parents
Piperidinecarboxylic acids / Pyridines and derivatives / Benzenoids / Heteroaromatic compounds / Organic carbonic acids and derivatives / Carbamic acids / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
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Substituents
Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbamic acid / Carbamic acid derivative / Carbonic acid derivative / Carbonyl group / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound
show 9 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QUAGUFNCKDDJFZ-UHFFFAOYSA-N
InChI
InChI=1S/C16H18N2O2/c19-16(20)18-7-5-12(6-8-18)9-13-10-14-3-1-2-4-15(14)17-11-13/h1-4,10-12H,5-9H2,(H,19,20)
IUPAC Name
4-[(quinolin-3-yl)methyl]piperidine-1-carboxylic acid
SMILES
OC(=O)N1CCC(CC2=CN=C3C=CC=CC3=C2)CC1

References

General References
Not Available
PubChem Compound
24892821
PubChem Substance
99444856
ChemSpider
25057738
ZINC
ZINC000038995984
PDBe Ligand
PF7
PDB Entries
2vya

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0886 mg/mLALOGPS
logP2.33ALOGPS
logP1.79Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)4.06Chemaxon
pKa (Strongest Basic)4.92Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area53.43 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity76.42 m3·mol-1Chemaxon
Polarizability29.34 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9851
Blood Brain Barrier+0.9476
Caco-2 permeable-0.647
P-glycoprotein substrateSubstrate0.523
P-glycoprotein inhibitor IInhibitor0.601
P-glycoprotein inhibitor IINon-inhibitor0.5065
Renal organic cation transporterInhibitor0.5238
CYP450 2C9 substrateNon-substrate0.8023
CYP450 2D6 substrateNon-substrate0.5
CYP450 3A4 substrateNon-substrate0.5858
CYP450 1A2 substrateNon-inhibitor0.893
CYP450 2C9 inhibitorNon-inhibitor0.7703
CYP450 2D6 inhibitorNon-inhibitor0.8916
CYP450 2C19 inhibitorNon-inhibitor0.883
CYP450 3A4 inhibitorNon-inhibitor0.8337
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8246
Ames testNon AMES toxic0.6725
CarcinogenicityNon-carcinogens0.9689
BiodegradationNot ready biodegradable0.9796
Rat acute toxicity2.6517 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7384
hERG inhibition (predictor II)Non-inhibitor0.5941
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-MSsplash10-0563-3940000000-fc541ebdd40ec0f10b6a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-21fc4091b12d8ce8b626
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-04eab73f101052e03cc3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0190000000-1f15d84528c8bcaaf56b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-541358793a00a70b1d68
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001l-0900000000-32c2b98f58a1faf25191
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0920000000-c895ad4466c0574df860
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-162.31725
predicted
DeepCCS 1.0 (2019)
[M+H]+164.67525
predicted
DeepCCS 1.0 (2019)
[M+Na]+170.76839
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Fatty-acid amide hydrolase 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Fatty acid amide hydrolase activity
Specific Function
Degrades bioactive fatty acid amides like oleamide, the endogenous cannabinoid, anandamide and myristic amide to their corresponding acids, thereby serving to terminate the signaling functions of t...
Gene Name
FAAH
Uniprot ID
O00519
Uniprot Name
Fatty-acid amide hydrolase 1
Molecular Weight
63065.28 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. [Article]

Drug created at September 15, 2010 21:31 / Updated at June 12, 2020 16:52