NAV

Pirodavir

Identification

Generic Name
Pirodavir
DrugBank Accession Number
DB08012
Background

Pirodavir is an antipicornavirus agent.

Type
Small Molecule
组
Experimental
Structure
 3D
Similar Structures
Weight
Average: 369.4574
Monoisotopic: 369.205241745
Chemical Formula
C21H27N3O3
Synonyms
  • Pirodavir
  • Pirodavirum
External IDs
  • R 77975
  • R-77975
  • R77975

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Target Actions Organism
UGenome polyprotein Not Available Poliovirus type 1 (strain Mahoney)
UGenome polyprotein Not Available Poliovirus 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/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
Chemical TaxonomyProvided byClassyfire
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
选择父母
Phenoxy compounds/Phenol ethers/Dialkylarylamines/Benzoyl derivatives/Aminopyridazines/Alkyl aryl ethers/Piperidines/Imidolactams/Heteroaromatic compounds/Carboxylic acid esters
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Substituents
Alkyl aryl ether/Aminopyridazine/Aromatic heteromonocyclic compound/Azacycle/Benzoate ester/Benzoyl/Carboxylic acid derivative/Carboxylic acid ester/Dialkylarylamine/Ether
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Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
benzoate ester, pyridazinylpiperidine (CHEBI:43450)
Affected organisms
Not Available

Chemical Identifiers

UNII
BML697718K
CAS number
124436-59-5
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=CC=C(C)N=N2)C=C1

References

一般References
Not Available
PubChem Compound
71345
PubChem Substance
99444483
ChemSpider
64446
BindingDB
50087765
ChEMBL
CHEMBL298019
ZINC
ZINC000000538202
PDBe Ligand
J77
PDB Entries
1po2/1vbc

Clinical Trials

Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count

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
Property Value Source
Water Solubility 0.0682 mg/mL ALOGPS
logP 4.49 ALOGPS
logP 3.45 Chemaxon
logS -3.7 ALOGPS
pKa (Strongest Basic) 4.41 Chemaxon
Physiological Charge 0 Chemaxon
Hydrogen Acceptor Count 5 Chemaxon
Hydrogen Donor Count 0 Chemaxon
Polar Surface Area 64.55 Å2 Chemaxon
Rotatable Bond Count 8 Chemaxon
Refractivity 107.35 m3·mol-1 Chemaxon
Polarizability 42.26 Å3 Chemaxon
Number of Rings 3 Chemaxon
Bioavailability 1 Chemaxon
Rule of Five Yes Chemaxon
Ghose Filter Yes Chemaxon
Veber's Rule No Chemaxon
MDDR-like Rule Yes Chemaxon
Predicted ADMET Features
Property Value Probability
Human Intestinal Absorption + 1.0
Blood Brain Barrier + 0.9719
Caco-2 permeable - 0.5383
P-glycoprotein substrate Substrate 0.7253
P-glycoprotein inhibitor I Inhibitor 0.5733
P-glycoprotein inhibitor II Non-inhibitor 0.7879
Renal organic cation transporter Non-inhibitor 0.5236
CYP450 2C9 substrate Non-substrate 0.8862
CYP450 2D6 substrate Non-substrate 0.8082
CYP450 3A4 substrate Substrate 0.5111
CYP450 1A2 substrate Inhibitor 0.6081
CYP450 2C9 inhibitor Inhibitor 0.7544
CYP450 2D6 inhibitor Non-inhibitor 0.8746
CYP450 2C19 inhibitor Inhibitor 0.6465
CYP450 3A4 inhibitor Non-inhibitor 0.8655
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9319
Ames test Non AMES toxic 0.7027
Carcinogenicity Non-carcinogens 0.7941
Biodegradation Not ready biodegradable 0.9827
Rat acute toxicity 2.4054 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.5
hERG inhibition (predictor II) Inhibitor 0.5262
ADMET data is predicted usingadmetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Spectrum Spectrum Type Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available

Targets

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Details 1.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
分子量
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]
Details 2.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
分子量
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 February 21, 2021 18:52