NAV

4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide

Identification

Generic Name
4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide
DrugBank Accession Number
DB07626
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 445.982
Monoisotopic: 445.213219612
Chemical Formula
C24H32ClN3O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UUrokinase-type plasminogen activatorNot 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 benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Benzanilides
Alternative Parents
Phenylpiperidines / Aminophenyl ethers / Benzamides / m-Xylenes / Phenoxy compounds / Aniline and substituted anilines / Benzoyl derivatives / Dialkylarylamines / Alkyl aryl ethers / Chlorobenzenes
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Substituents
Alkyl aryl ether / Amine / Amino acid or derivatives / Aminophenyl ether / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzamide
show 30 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
CKBBGCJYKCLKHE-UHFFFAOYSA-N
InChI
InChI=1S/C24H32ClN3O3/c1-4-30-23-20(25)14-19(28-9-6-5-7-10-28)15-21(23)27-24(29)18-12-16(2)22(17(3)13-18)31-11-8-26/h12-15H,4-11,26H2,1-3H3,(H,27,29)
IUPAC Name
4-(2-aminoethoxy)-N-[3-chloro-2-ethoxy-5-(piperidin-1-yl)phenyl]-3,5-dimethylbenzamide
SMILES
CCOC1=C(NC(=O)C2=CC(C)=C(OCCN)C(C)=C2)C=C(C=C1Cl)N1CCCCC1

References

General References
Not Available
PubChem Compound
23653533
PubChem Substance
99444097
ChemSpider
22376973
BindingDB
50231528
ChEMBL
CHEMBL253825
ZINC
ZINC000016052613
PDBe Ligand
D56
PDB Entries
2viw

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 Solubility0.00314 mg/mLALOGPS
logP4.63ALOGPS
logP4.9Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)15.72Chemaxon
pKa (Strongest Basic)9.28Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area76.82 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity128.67 m3·mol-1Chemaxon
Polarizability50.7 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9966
Blood Brain Barrier+0.9441
Caco-2 permeable-0.5353
P-glycoprotein substrateSubstrate0.7923
P-glycoprotein inhibitor IInhibitor0.7169
P-glycoprotein inhibitor IIInhibitor0.8475
Renal organic cation transporterNon-inhibitor0.7303
CYP450 2C9 substrateNon-substrate0.8337
CYP450 2D6 substrateNon-substrate0.7024
CYP450 3A4 substrateSubstrate0.753
CYP450 1A2 substrateNon-inhibitor0.6019
CYP450 2C9 inhibitorNon-inhibitor0.6652
CYP450 2D6 inhibitorInhibitor0.5249
CYP450 2C19 inhibitorNon-inhibitor0.521
CYP450 3A4 inhibitorInhibitor0.5837
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7118
Ames testNon AMES toxic0.6835
CarcinogenicityNon-carcinogens0.6773
BiodegradationNot ready biodegradable0.9963
Rat acute toxicity2.8770 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9178
hERG inhibition (predictor II)Inhibitor0.9357
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/MSsplash10-0002-1000900000-52730da95bbec318163e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0002900000-f889e7abdd0daf7e07e3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0009400000-aa32ec86daaa4d35c56f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfr-1219800000-98b003757c6ed66c7592
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fs-1955200000-6d5cb806750a7fb4c4fe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xr-2839200000-92efb335c59ff6e1b3c0
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]-206.28415
predicted
DeepCCS 1.0 (2019)
[M+H]+208.64215
predicted
DeepCCS 1.0 (2019)
[M+Na]+215.55864
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Urokinase-type plasminogen activator
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Specifically cleaves the zymogen plasminogen to form the active enzyme plasmin.
Gene Name
PLAU
Uniprot ID
P00749
Uniprot Name
Urokinase-type plasminogen activator
Molecular Weight
48507.09 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 21:24 / Updated at June 12, 2020 16:52