(METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)ETHYLACETATE

Identification

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Name
(METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)ETHYLACETATE
Accession Number
DB08012
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
R 77975 / R-77975
Categories
Not Available
UNII
BML697718K
CAS number
Not Available
Weight
Average: 369.4574
Monoisotopic: 369.205241745
Chemical Formula
C21H27N3O3
InChI Key
KCHIOGFOPPOUJC-UHFFFAOYSA-N
InChI
InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3
IUPAC Name
ethyl 4-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}benzoate
SMILES
CCOC(=O)C1=CC=C(OCCC2CCN(CC2)C2=NN=C(C)C=C2)C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGenome polyproteinNot AvailablePoliovirus type 1 (strain Mahoney)
UGenome polyproteinNot AvailablePoliovirus type 3 (strains P3/Leon/37 and P3/Leon 12A[1]B)
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
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

References

General References
Not Available
External Links
PubChem Compound
71345
PubChem Substance
99444483
ChemSpider
64446
BindingDB
50087765
ChEMBL
CHEMBL298019
HET
J77
PDB Entries
1po2 / 1vbc

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 Solubility0.0682 mg/mLALOGPS
logP4.49ALOGPS
logP3.45ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)4.41ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area64.55 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity107.35 m3·mol-1ChemAxon
Polarizability42.26 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9719
Caco-2 permeable-0.5383
P-glycoprotein substrateSubstrate0.7253
P-glycoprotein inhibitor IInhibitor0.5733
P-glycoprotein inhibitor IINon-inhibitor0.7879
Renal organic cation transporterNon-inhibitor0.5236
CYP450 2C9 substrateNon-substrate0.8862
CYP450 2D6 substrateNon-substrate0.8082
CYP450 3A4 substrateSubstrate0.5111
CYP450 1A2 substrateInhibitor0.6081
CYP450 2C9 inhibitorInhibitor0.7544
CYP450 2D6 inhibitorNon-inhibitor0.8746
CYP450 2C19 inhibitorInhibitor0.6465
CYP450 3A4 inhibitorNon-inhibitor0.8655
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9319
Ames testNon AMES toxic0.7027
CarcinogenicityNon-carcinogens0.7941
BiodegradationNot ready biodegradable0.9827
Rat acute toxicity2.4054 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5
hERG inhibition (predictor II)Inhibitor0.5262
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 benzoic acid esters. These are ester derivatives of benzoic acid.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Benzoic acid esters
Alternative Parents
Phenoxy compounds / Phenol ethers / Dialkylarylamines / Benzoyl derivatives / Aminopyridazines / Alkyl aryl ethers / Piperidines / Imidolactams / Heteroaromatic compounds / Carboxylic acid esters
show 5 more
Substituents
Benzoate ester / Phenoxy compound / Benzoyl / Phenol ether / Dialkylarylamine / Alkyl aryl ether / Aminopyridazine / Piperidine / Pyridazine / Imidolactam
show 15 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
benzoate ester, pyridazinylpiperidine (CHEBI:43450)

Targets

Kind
Protein
Organism
Poliovirus type 1 (strain Mahoney)
Pharmacological action
Unknown
General Function
Structural molecule activity
Specific Function
Capsid protein VP1: Forms an icosahedral capsid of pseudo T=3 symmetry with capsid proteins VP2 and VP3. The capsid is 300 Angstroms in diameter, composed of 60 copies of each capsid protein and en...
Gene Name
Not Available
Uniprot ID
P03300
Uniprot Name
Genome polyprotein
Molecular Weight
246538.14 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]
Kind
Protein
Organism
Poliovirus type 3 (strains P3/Leon/37 and P3/Leon 12A[1]B)
Pharmacological action
Unknown
General Function
Structural molecule activity
Specific Function
Capsid protein VP1: Forms an icosahedral capsid of pseudo T=3 symmetry with capsid proteins VP2 and VP3. The capsid is 300 Angstroms in diameter, composed of 60 copies of each capsid protein and en...
Gene Name
Not Available
Uniprot ID
P03302
Uniprot Name
Genome polyprotein
Molecular Weight
246162.675 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 15:27 / Updated on December 02, 2019 07:59