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

Identification

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Name
4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide
Accession Number
DB07626
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: 445.982
Monoisotopic: 445.213219612
Chemical Formula
C24H32ClN3O3
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

Pharmacology

Indication
Not Available
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
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
23653533
PubChem Substance
99444097
ChemSpider
22376973
BindingDB
50231528
ChEMBL
CHEMBL253825
HET
D56
PDB Entries
2viw

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 Solubility0.00314 mg/mLALOGPS
logP4.63ALOGPS
logP4.9ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)11.55ChemAxon
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/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 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
show 9 more
Substituents
Benzanilide / Phenylpiperidine / Aminophenyl ether / Benzoic acid or derivatives / Benzamide / Phenol ether / Tertiary aliphatic/aromatic amine / Benzoyl / Dialkylarylamine / Aniline or substituted anilines
show 30 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:10592235]

Drug created on September 15, 2010 15:24 / Updated on June 04, 2019 06:44