4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide

Identification

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Name
4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide
Accession Number
DB07625
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: 372.458
Monoisotopic: 372.204907394
Chemical Formula
C21H28N2O4
InChI Key
PHTPPZCTHZHCQD-UHFFFAOYSA-N
InChI
InChI=1S/C21H28N2O4/c1-5-25-17-7-8-19(26-6-2)18(13-17)23-21(24)16-11-14(3)20(15(4)12-16)27-10-9-22/h7-8,11-13H,5-6,9-10,22H2,1-4H3,(H,23,24)
IUPAC Name
4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide
SMILES
CCOC1=CC=C(OCC)C(NC(=O)C2=CC(C)=C(OCCN)C(C)=C2)=C1

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
23653531
PubChem Substance
99444096
ChemSpider
22376972
BindingDB
50231529
ChEMBL
CHEMBL401365
HET
D55
PDB Entries
2viq

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 Solubility0.00427 mg/mLALOGPS
logP3.06ALOGPS
logP3.43ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)11.06ChemAxon
pKa (Strongest Basic)9.27ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area82.81 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity108.51 m3·mol-1ChemAxon
Polarizability41.26 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9529
Blood Brain Barrier+0.5853
Caco-2 permeable-0.5224
P-glycoprotein substrateSubstrate0.613
P-glycoprotein inhibitor INon-inhibitor0.6844
P-glycoprotein inhibitor IINon-inhibitor0.5746
Renal organic cation transporterNon-inhibitor0.828
CYP450 2C9 substrateNon-substrate0.7821
CYP450 2D6 substrateNon-substrate0.6913
CYP450 3A4 substrateSubstrate0.6394
CYP450 1A2 substrateInhibitor0.5203
CYP450 2C9 inhibitorNon-inhibitor0.6704
CYP450 2D6 inhibitorNon-inhibitor0.7999
CYP450 2C19 inhibitorInhibitor0.723
CYP450 3A4 inhibitorNon-inhibitor0.5178
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.805
Ames testNon AMES toxic0.7391
CarcinogenicityNon-carcinogens0.7128
BiodegradationNot ready biodegradable0.9539
Rat acute toxicity2.0813 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9586
hERG inhibition (predictor II)Inhibitor0.7207
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
Benzamides / m-Xylenes / Phenoxy compounds / Phenol ethers / Benzoyl derivatives / Alkyl aryl ethers / Secondary carboxylic acid amides / Amino acids and derivatives / Organopnictogen compounds / Organic oxides
show 2 more
Substituents
Benzanilide / Benzamide / Benzoic acid or derivatives / Phenoxy compound / Benzoyl / Phenol ether / Xylene / M-xylene / Alkyl aryl ether / Secondary carboxylic acid amide
show 15 more
Molecular Framework
Aromatic homomonocyclic 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