3-Methoxybenzamide

Identification

Name
3-Methoxybenzamide
Accession Number
DB03073  (EXPT00177)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-209527 / NSC-28589
Categories
UNII
M8502TLK98
CAS number
Not Available
Weight
Average: 151.1626
Monoisotopic: 151.063328537
Chemical Formula
C8H9NO2
InChI Key
VKPLPDIMEREJJF-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)
IUPAC Name
3-methoxybenzamide
SMILES
COC1=CC=CC(=C1)C(N)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPoly [ADP-ribose] polymerase 1Not AvailableHuman
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
DrugInteractionDrug group
AcetyldigitoxinAcetyldigitoxin may decrease the cardiotoxic activities of 3-Methoxybenzamide.Approved
AcetyldigoxinAcetyldigoxin may decrease the cardiotoxic activities of 3-Methoxybenzamide.Experimental
BevacizumabBevacizumab may increase the cardiotoxic activities of 3-Methoxybenzamide.Approved, Investigational
CabazitaxelThe risk or severity of adverse effects can be increased when Cabazitaxel is combined with 3-Methoxybenzamide.Approved
CyclophosphamideCyclophosphamide may increase the cardiotoxic activities of 3-Methoxybenzamide.Approved, Investigational
CymarinCymarin may decrease the cardiotoxic activities of 3-Methoxybenzamide.Experimental
DeslanosideDeslanoside may decrease the cardiotoxic activities of 3-Methoxybenzamide.Approved
DigitoxinDigitoxin may decrease the cardiotoxic activities of 3-Methoxybenzamide.Approved, Investigational
DigoxinDigoxin may decrease the cardiotoxic activities of 3-Methoxybenzamide.Approved
DocetaxelThe risk or severity of adverse effects can be increased when Docetaxel is combined with 3-Methoxybenzamide.Approved, Investigational
GitoformateGitoformate may decrease the cardiotoxic activities of 3-Methoxybenzamide.Experimental
Lanatoside CLanatoside C may decrease the cardiotoxic activities of 3-Methoxybenzamide.Experimental
MetildigoxinMetildigoxin may decrease the cardiotoxic activities of 3-Methoxybenzamide.Experimental
OleandrinOleandrin may decrease the cardiotoxic activities of 3-Methoxybenzamide.Experimental, Investigational
OuabainOuabain may decrease the cardiotoxic activities of 3-Methoxybenzamide.Approved
PaclitaxelThe risk or severity of adverse effects can be increased when Paclitaxel is combined with 3-Methoxybenzamide.Approved, Vet Approved
PeruvosidePeruvoside may decrease the cardiotoxic activities of 3-Methoxybenzamide.Experimental
ProscillaridinProscillaridin may decrease the cardiotoxic activities of 3-Methoxybenzamide.Experimental
TrastuzumabTrastuzumab may increase the cardiotoxic activities of 3-Methoxybenzamide.Approved, Investigational
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
98487
PubChem Substance
46508871
ChemSpider
88942
BindingDB
50106188
ChEMBL
CHEMBL123978
HET
3MB
PDB Entries
3pax

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 Solubility4.58 mg/mLALOGPS
logP0.64ALOGPS
logP0.67ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)14.16ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.6 m3·mol-1ChemAxon
Polarizability15.33 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.984
Caco-2 permeable+0.8067
P-glycoprotein substrateNon-substrate0.835
P-glycoprotein inhibitor INon-inhibitor0.975
P-glycoprotein inhibitor IINon-inhibitor0.9919
Renal organic cation transporterNon-inhibitor0.8658
CYP450 2C9 substrateNon-substrate0.8161
CYP450 2D6 substrateSubstrate0.7109
CYP450 3A4 substrateNon-substrate0.5512
CYP450 1A2 substrateNon-inhibitor0.7675
CYP450 2C9 inhibitorNon-inhibitor0.9785
CYP450 2D6 inhibitorNon-inhibitor0.965
CYP450 2C19 inhibitorNon-inhibitor0.967
CYP450 3A4 inhibitorNon-inhibitor0.8813
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.94
Ames testNon AMES toxic0.5964
CarcinogenicityNon-carcinogens0.8685
BiodegradationReady biodegradable0.8084
Rat acute toxicity2.1222 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9826
hERG inhibition (predictor II)Non-inhibitor0.9678
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 benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Benzamides
Alternative Parents
Phenoxy compounds / Methoxybenzenes / Benzoyl derivatives / Anisoles / Alkyl aryl ethers / Primary carboxylic acid amides / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Benzamide / Phenoxy compound / Anisole / Benzoyl / Methoxybenzene / Phenol ether / Alkyl aryl ether / Carboxamide group / Primary carboxylic acid amide / Carboxylic acid derivative
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Involved in the base excision repair (BER) pathway, by catalyzing the poly(ADP-ribosyl)ation of a limited number of acceptor proteins involved in chromatin architecture and in DNA metabolism. This ...
Gene Name
PARP1
Uniprot ID
P09874
Uniprot Name
Poly [ADP-ribose] polymerase 1
Molecular Weight
113082.945 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. [PubMed:17139284]
  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. [PubMed:17016423]
  3. 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 June 13, 2005 07:24 / Updated on November 09, 2017 03:22