NAV

3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine

Identification

Generic Name
3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine
DrugBank Accession Number
DB07525
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 238.2845
Monoisotopic: 238.11061308
Chemical Formula
C15H14N2O
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
UFibroblast growth factor receptor 1Not 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 pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrrolopyridines
Sub Class
Not Available
Direct Parent
Pyrrolopyridines
Alternative Parents
Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / Substituted pyrroles / Pyridines and derivatives / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds
show 1 more
Substituents
Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Ether / Heteroaromatic compound / Hydrocarbon derivative / Methoxybenzene / Monocyclic benzene moiety
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
GHQCCHWTDLTMJT-UHFFFAOYSA-N
InChI
InChI=1S/C15H14N2O/c1-18-13-5-2-4-11(9-13)8-12-10-17-15-14(12)6-3-7-16-15/h2-7,9-10H,8H2,1H3,(H,16,17)
IUPAC Name
3-[(3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine
SMILES
COC1=CC=CC(CC2=CNC3=C2C=CC=N3)=C1

References

General References
Not Available
PubChem Compound
24180722
PubChem Substance
99443996
ChemSpider
22376728
BindingDB
50065455
ChEMBL
CHEMBL1231606
ZINC
ZINC000024971421
PDBe Ligand
C4F
PDB Entries
3c4f

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 Solubility0.0233 mg/mLALOGPS
logP3.52ALOGPS
logP3.16Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)16.08Chemaxon
pKa (Strongest Basic)3.39Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.91 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity71.14 m3·mol-1Chemaxon
Polarizability25.82 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9951
Caco-2 permeable-0.6985
P-glycoprotein substrateNon-substrate0.5375
P-glycoprotein inhibitor INon-inhibitor0.8493
P-glycoprotein inhibitor IINon-inhibitor0.5897
Renal organic cation transporterNon-inhibitor0.5946
CYP450 2C9 substrateNon-substrate0.7509
CYP450 2D6 substrateNon-substrate0.7226
CYP450 3A4 substrateNon-substrate0.6016
CYP450 1A2 substrateInhibitor0.9305
CYP450 2C9 inhibitorNon-inhibitor0.6034
CYP450 2D6 inhibitorInhibitor0.9289
CYP450 2C19 inhibitorInhibitor0.645
CYP450 3A4 inhibitorInhibitor0.6262
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.815
Ames testAMES toxic0.7988
CarcinogenicityNon-carcinogens0.9794
BiodegradationNot ready biodegradable0.9502
Rat acute toxicity2.4124 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.81
hERG inhibition (predictor II)Non-inhibitor0.8358
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-MSsplash10-0229-0490000000-b3ef7d776407bd186cc0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-983d4241d99d63842e65
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0290000000-3cedf8631f8030cc0ad1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0670-0890000000-a7a485b93c6b9a43b76f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-f24bd74ce58543cfceef
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0lml-0910000000-4a30ff9f3834bb18ee2c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-0930000000-0167570f73f7bdceb0ba
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]-158.08113
predicted
DeepCCS 1.0 (2019)
[M+H]+160.43913
predicted
DeepCCS 1.0 (2019)
[M+Na]+166.53227
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Fibroblast growth factor receptor 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein tyrosine kinase activity
Specific Function
Tyrosine-protein kinase that acts as cell-surface receptor for fibroblast growth factors and plays an essential role in the regulation of embryonic development, cell proliferation, differentiation ...
Gene Name
FGFR1
Uniprot ID
P11362
Uniprot Name
Fibroblast growth factor receptor 1
Molecular Weight
91866.935 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 21:23 / Updated at June 12, 2020 16:52