(E)-[4-(3,5-Difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol

Identification

Generic Name
(E)-[4-(3,5-Difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol
DrugBank Accession Number
DB07840
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 364.352
Monoisotopic: 364.102334025
Chemical Formula
C21H14F2N2O2
Synonyms
Not Available
External IDs
  • PLX-052

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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
Medicalerrors
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
MCTZMJQJFCGZBX-UHFFFAOYSA-N
InChI
InChI=1S/C21H14F2N2O2/c1-27-16-4-2-3-12(9-16)20(26)18-11-25-21-19(18)17(5-6-24-21)13-7-14(22)10-15(23)8-13/h2-11H,1H3,(H,24,25)
IUPAC Name
4-(3,5-difluorophenyl)-3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine
SMILES
COC1=CC=CC(=C1)C(=O)C1=CNC2=NC=CC(=C12)C1=CC(F)=CC(F)=C1

References

General References
Not Available
PubChem Compound
11674979
PubChem Substance
99444311
ChemSpider
9849708
ZINC
ZINC000038224563
PDBe Ligand
GQL
PDB Entries
3gql

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
logP4.46ChemAxon
pKa (Strongest Acidic)12.29ChemAxon
pKa (Strongest Basic)2.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.98 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity97.55 m3·mol-1ChemAxon
Polarizability34.84 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9972
Blood Brain Barrier+0.9405
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.5361
P-glycoprotein inhibitor IInhibitor0.6423
P-glycoprotein inhibitor IIInhibitor0.7713
Renal organic cation transporterNon-inhibitor0.6348
CYP450 2C9 substrateNon-substrate0.7623
CYP450 2D6 substrateNon-substrate0.7943
CYP450 3A4 substrateSubstrate0.5091
CYP450 1A2 substrateInhibitor0.8523
CYP450 2C9 inhibitorInhibitor0.7776
CYP450 2D6 inhibitorNon-inhibitor0.5853
CYP450 2C19 inhibitorInhibitor0.7971
CYP450 3A4 inhibitorInhibitor0.8887
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8628
Ames testAMES toxic0.5825
CarcinogenicityNon-carcinogens0.9
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6528 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.894
hERG inhibition (predictor II)Non-inhibitor0.6785
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Targets

Drugtargets
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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 on September 15, 2010 21:26 / Updated on June 12, 2020 16:52