NAV

(METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)ETHYLACETATE

Identification

Generic Name
(METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)ETHYLACETATE
DrugBank Accession Number
DB08014
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 397.5105
Monoisotopic: 397.236541873
Chemical Formula
C23H31N3O3
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 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

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:43522)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
AQILFLLHLFBLLG-UHFFFAOYSA-N
InChI
InChI=1S/C23H31N3O3/c1-3-28-23(27)20-8-10-21(11-9-20)29-17-5-4-6-19-13-15-26(16-14-19)22-12-7-18(2)24-25-22/h7-12,19H,3-6,13-17H2,1-2H3
IUPAC Name
ethyl 4-{4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]butoxy}benzoate
SMILES
CCOC(=O)C1=CC=C(OCCCCC2CCN(CC2)C2=NN=C(C)C=C2)C=C1

References

General References
Not Available
PubChem Compound
449026
PubChem Substance
99444485
ChemSpider
395660
ZINC
ZINC000006403741
PDBe Ligand
J80
PDB Entries
1po1 / 1vbb

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 Solubility0.0203 mg/mLALOGPS
logP5.05ALOGPS
logP4.34Chemaxon
logS-4.3ALOGPS
pKa (Strongest Basic)4.41Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area64.55 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity116.55 m3·mol-1Chemaxon
Polarizability46.58 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/MSsplash10-0udi-0019000000-e042b84cabb2d59276d6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-7d3bda9d1afa1af046cf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-0089000000-461778fcdf2a3ac96a43
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-03bd138f2573261de842
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0040-0894000000-c2c2774ebb0517362dc4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00uu-3379000000-2944dd2a106624902dfd
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]-200.23566
predicted
DeepCCS 1.0 (2019)
[M+H]+202.86705
predicted
DeepCCS 1.0 (2019)
[M+Na]+210.72704
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 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]
Details2. 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]

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