5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole

Identification

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Name
5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole
Accession Number
DB06828
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: 226.2738
Monoisotopic: 226.11061308
Chemical Formula
C14H14N2O
InChI Key
NSZDJRLPCLOQAM-UHFFFAOYSA-N
InChI
InChI=1S/C14H14N2O/c1-2-8-16(7-1)9-10-17-13-3-4-14-12(11-13)5-6-15-14/h1-8,11,15H,9-10H2
IUPAC Name
5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole
SMILES
C(CN1C=CC=C1)OC1=CC2=C(NC=C2)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
44129621
PubChem Substance
99443299
ChemSpider
25056420
ZINC
ZINC000039257800
PDBe Ligand
00G
PDB Entries
3fuj

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 Solubility0.288 mg/mLALOGPS
logP3.3ALOGPS
logP3.02ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)16.76ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.95 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity67.35 m3·mol-1ChemAxon
Polarizability24.88 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9943
Blood Brain Barrier+0.9948
Caco-2 permeable+0.518
P-glycoprotein substrateNon-substrate0.602
P-glycoprotein inhibitor INon-inhibitor0.8551
P-glycoprotein inhibitor IIInhibitor0.7549
Renal organic cation transporterInhibitor0.7173
CYP450 2C9 substrateNon-substrate0.8451
CYP450 2D6 substrateNon-substrate0.5482
CYP450 3A4 substrateNon-substrate0.6031
CYP450 1A2 substrateInhibitor0.9111
CYP450 2C9 inhibitorInhibitor0.5158
CYP450 2D6 inhibitorInhibitor0.7963
CYP450 2C19 inhibitorInhibitor0.5543
CYP450 3A4 inhibitorNon-inhibitor0.7665
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8365
Ames testNon AMES toxic0.6788
CarcinogenicityNon-carcinogens0.9565
BiodegradationNot ready biodegradable0.9748
Rat acute toxicity2.3969 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5211
hERG inhibition (predictor II)Non-inhibitor0.6977
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 indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indoles
Direct Parent
Indoles
Alternative Parents
Alkyl aryl ethers / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Indole / Alkyl aryl ether / Benzenoid / Substituted pyrrole / Heteroaromatic compound / Pyrrole / Azacycle / Ether / Organic nitrogen compound / Organic oxygen compound
Molecular Framework
Aromatic heteropolycyclic 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 15:16 / Updated on February 06, 2020 12:22