4-(2-AMINOETHOXY)-3,5-DICHLORO-N-[3-(1-METHYLETHOXY)PHENYL]BENZAMIDE

Identification

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Name
4-(2-AMINOETHOXY)-3,5-DICHLORO-N-[3-(1-METHYLETHOXY)PHENYL]BENZAMIDE
Accession Number
DB08072
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: 383.269
Monoisotopic: 382.08509793
Chemical Formula
C18H20Cl2N2O3
InChI Key
AYKUIRSGEMLIFT-UHFFFAOYSA-N
InChI
InChI=1S/C18H20Cl2N2O3/c1-11(2)25-14-5-3-4-13(10-14)22-18(23)12-8-15(19)17(16(20)9-12)24-7-6-21/h3-5,8-11H,6-7,21H2,1-2H3,(H,22,23)
IUPAC Name
4-(2-aminoethoxy)-3,5-dichloro-N-[3-(propan-2-yloxy)phenyl]benzamide
SMILES
CC(C)OC1=CC(NC(=O)C2=CC(Cl)=C(OCCN)C(Cl)=C2)=CC=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
23653530
PubChem Substance
99444543
ChemSpider
22377488
BindingDB
50231519
ChEMBL
CHEMBL398428
HET
L1R
PDB Entries
2vip

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 Solubility0.00138 mg/mLALOGPS
logP4.06ALOGPS
logP3.93ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)11.63ChemAxon
pKa (Strongest Basic)9.28ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area73.58 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity101.24 m3·mol-1ChemAxon
Polarizability39.36 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9918
Blood Brain Barrier+0.8108
Caco-2 permeable+0.5604
P-glycoprotein substrateSubstrate0.5508
P-glycoprotein inhibitor INon-inhibitor0.5111
P-glycoprotein inhibitor IINon-inhibitor0.7531
Renal organic cation transporterNon-inhibitor0.7553
CYP450 2C9 substrateNon-substrate0.787
CYP450 2D6 substrateNon-substrate0.6372
CYP450 3A4 substrateSubstrate0.6247
CYP450 1A2 substrateInhibitor0.8174
CYP450 2C9 inhibitorInhibitor0.602
CYP450 2D6 inhibitorNon-inhibitor0.7604
CYP450 2C19 inhibitorInhibitor0.9211
CYP450 3A4 inhibitorNon-inhibitor0.5339
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9119
Ames testNon AMES toxic0.6557
CarcinogenicityNon-carcinogens0.6859
BiodegradationNot ready biodegradable0.992
Rat acute toxicity2.1965 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9473
hERG inhibition (predictor II)Inhibitor0.6347
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
3-halobenzoic acids and derivatives / Benzamides / Phenoxy compounds / Phenol ethers / Dichlorobenzenes / Benzoyl derivatives / Alkyl aryl ethers / Aryl chlorides / Secondary carboxylic acid amides / Amino acids and derivatives
show 5 more
Substituents
Benzanilide / 3-halobenzoic acid or derivatives / Halobenzoic acid or derivatives / Benzamide / Benzoic acid or derivatives / Phenoxy compound / Benzoyl / 1,3-dichlorobenzene / Phenol ether / Alkyl aryl ether
show 22 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 15:28 / Updated on June 04, 2019 06:52