NAV

(METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETATE

Identification

Generic Name
(METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETATE
DrugBank Accession Number
DB08013
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 383.484
Monoisotopic: 383.220891809
Chemical Formula
C22H29N3O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGenome polyproteinNot AvailablePoliovirus type 3 (strains P3/Leon/37 and P3/Leon 12A[1]B)
UGenome polyproteinNot AvailablePoliovirus type 1 (strain Mahoney)
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

Adverse Effects
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Toxicity

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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
Alkyl aryl ether / Aminopyridazine / Aromatic heteromonocyclic compound / Azacycle / Benzoate ester / Benzoyl / Carboxylic acid derivative / Carboxylic acid ester / Dialkylarylamine / Ether
show 15 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
benzoate ester, pyridazinylpiperidine (CHEBI:43622)
Affected organisms
Not Available

Chemical Identifiers

UNII
3GR7JE5BNH
CAS number
Not Available
InChI Key
UEIUDEUUVLYRFV-UHFFFAOYSA-N
InChI
InChI=1S/C22H29N3O3/c1-3-27-22(26)19-7-9-20(10-8-19)28-16-4-5-18-12-14-25(15-13-18)21-11-6-17(2)23-24-21/h6-11,18H,3-5,12-16H2,1-2H3
IUPAC Name
ethyl 4-{3-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]propoxy}benzoate
SMILES
CCOC(=O)C1=CC=C(OCCCC2CCN(CC2)C2=NN=C(C)C=C2)C=C1

References

General References
Not Available
PubChem Compound
130188
PubChem Substance
99444484
ChemSpider
115206
PDBe Ligand
J78
PDB Entries
1vba / 1vbd / 1vbe

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.038 mg/mLALOGPS
logP4.73ALOGPS
logP3.89Chemaxon
logS-4ALOGPS
pKa (Strongest Basic)4.41Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area64.55 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity111.95 m3·mol-1Chemaxon
Polarizability44.57 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/MSsplash10-001r-0019000000-50573694491165224b5a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-2ae3d53f0aad03097e4e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-0029000000-ba54c5ce35be26d3e067
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0209000000-2181078f2fcd0e56eff2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0896000000-c5a048562ad5f82cfe3e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02tc-4797000000-4b38cd730ce18ec06c29
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-208.8603585
predicted
DarkChem Lite v0.1.0
[M-H]-196.27313
predicted
DeepCCS 1.0 (2019)
[M+H]+209.2374585
predicted
DarkChem Lite v0.1.0
[M+H]+198.85565
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.9717585
predicted
DarkChem Lite v0.1.0
[M+Na]+207.03792
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Genome polyprotein
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. [Article]
Details2. Genome polyprotein
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. [Article]

Drug created at September 15, 2010 21:27 / Updated at June 12, 2020 16:52