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(4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one

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Identification

Generic Name
(4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one
DrugBank Accession Number
DB06842
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 278.3468
Monoisotopic: 278.16304258
Chemical Formula
C15H22N2O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U3',5'-cyclic-AMP phosphodiesterase 4ANot AvailableHumans
U3',5'-cyclic-AMP phosphodiesterase 4DNot 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

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 anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenol ethers
Sub Class
Anisoles
Direct Parent
Anisoles
Alternative Parents
Phenoxy compounds / Methoxybenzenes / Alkyl aryl ethers / Imidazolidinones / Ureas / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Alkyl aryl ether / Anisole / Aromatic heteromonocyclic compound / Azacycle / Carbonic acid derivative / Carbonyl group / Ether / Hydrocarbon derivative / Imidazolidine / Imidazolidinone
show 11 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
PDMUULPVBYQBBK-GFCCVEGCSA-N
InChI
InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)/t12-/m1/s1
IUPAC Name
(4R)-4-[(3-butoxy-4-methoxyphenyl)methyl]imidazolidin-2-one
SMILES
[H][C@@]1(CC2=CC(OCCCC)=C(OC)C=C2)CNC(=O)N1

References

General References
Not Available
PubChem Compound
6603746
PubChem Substance
99443313
ChemSpider
5036058
ChEMBL
CHEMBL1229585
ZINC
ZINC000002011308
PDBe Ligand
0MO
PDB Entries
3i8v

Clinical Trials

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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 Solubility0.288 mg/mLALOGPS
logP1.94ALOGPS
logP1.99Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)13.35Chemaxon
pKa (Strongest Basic)-2.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area59.59 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity76.8 m3·mol-1Chemaxon
Polarizability30.84 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9919
Blood Brain Barrier+0.6379
Caco-2 permeable-0.579
P-glycoprotein substrateSubstrate0.8645
P-glycoprotein inhibitor INon-inhibitor0.9316
P-glycoprotein inhibitor IINon-inhibitor0.9962
Renal organic cation transporterNon-inhibitor0.7831
CYP450 2C9 substrateNon-substrate0.8129
CYP450 2D6 substrateNon-substrate0.7114
CYP450 3A4 substrateNon-substrate0.5149
CYP450 1A2 substrateInhibitor0.9106
CYP450 2C9 inhibitorNon-inhibitor0.9071
CYP450 2D6 inhibitorNon-inhibitor0.9231
CYP450 2C19 inhibitorNon-inhibitor0.9026
CYP450 3A4 inhibitorNon-inhibitor0.9138
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8383
Ames testNon AMES toxic0.7686
CarcinogenicityNon-carcinogens0.9226
BiodegradationNot ready biodegradable0.9181
Rat acute toxicity2.5687 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9283
hERG inhibition (predictor II)Non-inhibitor0.6933
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/MSsplash10-00fr-0090000000-f7baa5cdbd3178033f6e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-7fe88f410619b455a903
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05di-7290000000-72394af4e2c4ae48e488
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00mo-4290000000-6ae8f67668c4492cd975
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fe3-2940000000-730d719f85cf3eb0fd71
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0k9y-3290000000-fcc880d078bf28d8dccf
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]-161.90767
predicted
DeepCCS 1.0 (2019)
[M+H]+164.26566
predicted
DeepCCS 1.0 (2019)
[M+Na]+170.35881
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 3',5'-cyclic-AMP phosphodiesterase 4A
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Hydrolyzes the second messenger 3',5'-cyclic AMP (cAMP), which is a key regulator of many important physiological processes
Specific Function
3',5'-cyclic-amp phosphodiesterase activity
Gene Name
PDE4A
Uniprot ID
P27815
Uniprot Name
3',5'-cyclic-AMP phosphodiesterase 4A
Molecular Weight
98142.155 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. 3',5'-cyclic-AMP phosphodiesterase 4D
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Hydrolyzes the second messenger cAMP, which is a key regulator of many important physiological processes
Specific Function
3',5'-cyclic-amp phosphodiesterase activity
Gene Name
PDE4D
Uniprot ID
Q08499
Uniprot Name
3',5'-cyclic-AMP phosphodiesterase 4D
Molecular Weight
91114.1 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 21:17 / Updated at June 12, 2020 16:52