(R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol

Identification

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Name
(R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
Accession Number
DB07258
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 298.3795
Monoisotopic: 298.168127958
Chemical Formula
C18H22N2O2
InChI Key
QQRJWLDQBNAQCC-GOSISDBHSA-N
InChI
InChI=1S/C18H22N2O2/c21-18(16-7-9-19-10-8-16)15-3-5-17(6-4-15)22-14-13-20-11-1-2-12-20/h3-10,18,21H,1-2,11-14H2/t18-/m1/s1
IUPAC Name
(R)-pyridin-4-yl({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl})methanol
SMILES
[H][C@](O)(C1=CC=NC=C1)C1=CC=C(OCCN2CCCC2)C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
ULeukotriene A-4 hydrolaseNot 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
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
44129623
PubChem Substance
99443729
ChemSpider
25059095
ZINC
ZINC000034421620
PDBe Ligand
80A
PDB Entries
3fum

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 Solubility0.682 mg/mLALOGPS
logP2.19ALOGPS
logP2.04ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)13.6ChemAxon
pKa (Strongest Basic)8.97ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area45.59 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity87.02 m3·mol-1ChemAxon
Polarizability33.13 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9577
Blood Brain Barrier+0.968
Caco-2 permeable-0.5532
P-glycoprotein substrateSubstrate0.547
P-glycoprotein inhibitor IInhibitor0.5861
P-glycoprotein inhibitor IIInhibitor0.9388
Renal organic cation transporterInhibitor0.8347
CYP450 2C9 substrateNon-substrate0.8242
CYP450 2D6 substrateNon-substrate0.7477
CYP450 3A4 substrateNon-substrate0.6028
CYP450 1A2 substrateNon-inhibitor0.5507
CYP450 2C9 inhibitorNon-inhibitor0.7031
CYP450 2D6 inhibitorInhibitor0.5208
CYP450 2C19 inhibitorNon-inhibitor0.8078
CYP450 3A4 inhibitorNon-inhibitor0.533
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8012
Ames testNon AMES toxic0.8502
CarcinogenicityNon-carcinogens0.9522
BiodegradationNot ready biodegradable0.9648
Rat acute toxicity2.5040 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.8421
hERG inhibition (predictor II)Inhibitor0.5336
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenol ethers
Sub Class
Not Available
Direct Parent
Phenol ethers
Alternative Parents
Phenoxy compounds / Alkyl aryl ethers / Pyridines and derivatives / N-alkylpyrrolidines / Heteroaromatic compounds / Trialkylamines / Secondary alcohols / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
show 1 more
Substituents
Phenoxy compound / Phenol ether / Alkyl aryl ether / Monocyclic benzene moiety / Pyridine / N-alkylpyrrolidine / Heteroaromatic compound / Pyrrolidine / Secondary alcohol / Tertiary amine
show 14 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Epoxide hydrolase that catalyzes the final step in the biosynthesis of the proinflammatory mediator leukotriene B4. Has also aminopeptidase activity.
Gene Name
LTA4H
Uniprot ID
P09960
Uniprot Name
Leukotriene A-4 hydrolase
Molecular Weight
69284.64 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 15:19 / Updated on February 06, 2020 12:29