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

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide
Accession Number
DB08697
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: 401.93
Monoisotopic: 401.187004862
Chemical Formula
C22H28ClN3O2
InChI Key
JDYIYIRPQKMWMM-UHFFFAOYSA-N
InChI
InChI=1S/C22H28ClN3O2/c1-15-10-17(11-16(2)21(15)28-9-6-24)22(27)25-19-12-18(23)13-20(14-19)26-7-4-3-5-8-26/h10-14H,3-9,24H2,1-2H3,(H,25,27)
IUPAC Name
4-(2-aminoethoxy)-N-[3-chloro-5-(piperidin-1-yl)phenyl]-3,5-dimethylbenzamide
SMILES
CC1=CC(=CC(C)=C1OCCN)C(=O)NC1=CC(Cl)=CC(=C1)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
23653532
PubChem Substance
99445168
ChemSpider
22378460
BindingDB
50231526
ChEMBL
CHEMBL253608
HET
VG2
PDB Entries
2viv

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 Solubility0.00318 mg/mLALOGPS
logP4.12ALOGPS
logP4.7ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)12.31ChemAxon
pKa (Strongest Basic)9.28ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area67.59 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity117.46 m3·mol-1ChemAxon
Polarizability45.78 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9955
Blood Brain Barrier+0.98
Caco-2 permeable-0.5135
P-glycoprotein substrateSubstrate0.7113
P-glycoprotein inhibitor IInhibitor0.6641
P-glycoprotein inhibitor IIInhibitor0.9134
Renal organic cation transporterNon-inhibitor0.5977
CYP450 2C9 substrateNon-substrate0.8462
CYP450 2D6 substrateNon-substrate0.5697
CYP450 3A4 substrateSubstrate0.7443
CYP450 1A2 substrateInhibitor0.5648
CYP450 2C9 inhibitorNon-inhibitor0.6379
CYP450 2D6 inhibitorInhibitor0.7625
CYP450 2C19 inhibitorInhibitor0.5408
CYP450 3A4 inhibitorInhibitor0.664
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7805
Ames testNon AMES toxic0.6521
CarcinogenicityNon-carcinogens0.7479
BiodegradationNot ready biodegradable0.9965
Rat acute toxicity2.6879 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8599
hERG inhibition (predictor II)Inhibitor0.9303
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 / Benzamides / m-Xylenes / Phenoxy compounds / Phenol ethers / Aniline and substituted anilines / Dialkylarylamines / Benzoyl derivatives / Alkyl aryl ethers / Chlorobenzenes
show 9 more
Substituents
Benzanilide / Phenylpiperidine / Benzamide / Benzoic acid or derivatives / Phenoxy compound / Benzoyl / Phenol ether / Tertiary aliphatic/aromatic amine / Dialkylarylamine / Aniline or substituted anilines
show 29 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 15:34 / Updated on June 04, 2019 07:01