(1-Methyl-1h-Imidazol-2-Yl)-(3-Methyl-4-{3-[(Pyridin-3-Ylmethyl)-Amino]-Propoxy}-Benzofuran-2-Yl)-Methanone

Identification

Generic Name
(1-Methyl-1h-Imidazol-2-Yl)-(3-Methyl-4-{3-[(Pyridin-3-Ylmethyl)-Amino]-Propoxy}-Benzofuran-2-Yl)-Methanone
DrugBank Accession Number
DB03062
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 404.4617
Monoisotopic: 404.184840654
Chemical Formula
C23H24N4O3
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGlycylpeptide N-tetradecanoyltransferaseNot AvailableYeast
UGlycylpeptide N-tetradecanoyltransferase 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
Adverseeffects
Improve decision support & research outcomes
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzofurans
Sub Class
Not Available
Direct Parent
Benzofurans
Alternative Parents
Aryl ketones / Aralkylamines / Alkyl aryl ethers / Pyridines and derivatives / N-substituted imidazoles / Benzenoids / Heteroaromatic compounds / Furans / Oxacyclic compounds / Dialkylamines
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Substituents
Alkyl aryl ether / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl ketone / Azacycle / Azole / Benzenoid / Benzofuran / Ether
show 16 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
VZBQJKIOAOUYJL-UHFFFAOYSA-N
InChI
InChI=1S/C23H24N4O3/c1-16-20-18(29-13-5-10-25-15-17-6-4-9-24-14-17)7-3-8-19(20)30-22(16)21(28)23-26-11-12-27(23)2/h3-4,6-9,11-12,14,25H,5,10,13,15H2,1-2H3
IUPAC Name
(3-{[3-methyl-2-(1-methyl-1H-imidazole-2-carbonyl)-1-benzofuran-4-yl]oxy}propyl)(pyridin-3-ylmethyl)amine
SMILES
CN1C=CN=C1C(=O)C1=C(C)C2=C(O1)C=CC=C2OCCCNCC1=CN=CC=C1

References

General References
Not Available
PubChem Compound
446386
PubChem Substance
46505140
ChemSpider
393760
BindingDB
50121720
ChEMBL
CHEMBL355497
ZINC
ZINC000003581083
PDBe Ligand
R64
PDB Entries
1iyl

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 Solubility0.0425 mg/mLALOGPS
logP2.83ALOGPS
logP2.55ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)8.99ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area82.18 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity114.23 m3·mol-1ChemAxon
Polarizability44.88 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9235
Caco-2 permeable+0.6351
P-glycoprotein substrateSubstrate0.8147
P-glycoprotein inhibitor IInhibitor0.5912
P-glycoprotein inhibitor IIInhibitor0.5211
Renal organic cation transporterInhibitor0.5258
CYP450 2C9 substrateNon-substrate0.8486
CYP450 2D6 substrateNon-substrate0.5766
CYP450 3A4 substrateSubstrate0.5884
CYP450 1A2 substrateInhibitor0.7656
CYP450 2C9 inhibitorNon-inhibitor0.8695
CYP450 2D6 inhibitorNon-inhibitor0.6895
CYP450 2C19 inhibitorNon-inhibitor0.9189
CYP450 3A4 inhibitorInhibitor0.5
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5517
Ames testNon AMES toxic0.6532
CarcinogenicityNon-carcinogens0.9137
BiodegradationNot ready biodegradable0.9811
Rat acute toxicity2.4392 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5342
hERG inhibition (predictor II)Inhibitor0.5371
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/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

Targets

Drugtargets2
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Kind
Protein
Organism
Yeast
Pharmacological action
Unknown
General Function
Glycylpeptide n-tetradecanoyltransferase activity
Specific Function
Adds a myristoyl group to the N-terminal glycine residue of certain cellular proteins. Substrate specificity requires an N-terminal glycine in the nascent polypeptide substrates. Ser is present at ...
Gene Name
NMT1
Uniprot ID
P30418
Uniprot Name
Glycylpeptide N-tetradecanoyltransferase
Molecular Weight
51876.7 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Glycylpeptide n-tetradecanoyltransferase activity
Specific Function
Adds a myristoyl group to the N-terminal glycine residue of certain cellular and viral proteins.
Gene Name
NMT1
Uniprot ID
P30419
Uniprot Name
Glycylpeptide N-tetradecanoyltransferase 1
Molecular Weight
56805.865 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52