N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE

Identification

Name
N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE
Accession Number
DB08082
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: 199.634
Monoisotopic: 199.040006276
Chemical Formula
C9H10ClNO2
InChI Key
GBARCMIFTACERW-UHFFFAOYSA-N
InChI
InChI=1S/C9H10ClNO2/c10-8-3-1-7(2-4-8)9(13)11-5-6-12/h1-4,12H,5-6H2,(H,11,13)
IUPAC Name
4-chloro-N-(2-hydroxyethyl)benzamide
SMILES
OCCNC(=O)C1=CC=C(Cl)C=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAmine oxidase [flavin-containing] BNot 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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
233979
PubChem Substance
99444553
ChemSpider
204046
ChEMBL
CHEMBL1233960
HET
LAZ
PDB Entries
1ojc

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 Solubility1.4 mg/mLALOGPS
logP1.05ALOGPS
logP0.96ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)14.66ChemAxon
pKa (Strongest Basic)-0.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.13 m3·mol-1ChemAxon
Polarizability20 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.97
Blood Brain Barrier+0.9675
Caco-2 permeable+0.6554
P-glycoprotein substrateNon-substrate0.6586
P-glycoprotein inhibitor INon-inhibitor0.9356
P-glycoprotein inhibitor IINon-inhibitor0.9765
Renal organic cation transporterNon-inhibitor0.8206
CYP450 2C9 substrateNon-substrate0.8189
CYP450 2D6 substrateNon-substrate0.7835
CYP450 3A4 substrateNon-substrate0.6697
CYP450 1A2 substrateInhibitor0.9106
CYP450 2C9 inhibitorInhibitor0.7996
CYP450 2D6 inhibitorInhibitor0.5622
CYP450 2C19 inhibitorInhibitor0.8832
CYP450 3A4 inhibitorNon-inhibitor0.9028
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8419
Ames testNon AMES toxic0.6296
CarcinogenicityNon-carcinogens0.8215
BiodegradationNot ready biodegradable0.6001
Rat acute toxicity2.0643 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9275
hERG inhibition (predictor II)Non-inhibitor0.8386
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 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
4-halobenzoic acids and derivatives
Alternative Parents
Benzamides / N-acylethanolamines / Benzoyl derivatives / Chlorobenzenes / Aryl chlorides / Secondary carboxylic acid amides / Primary alcohols / Organopnictogen compounds / Organochlorides / Organic oxides
show 1 more
Substituents
4-halobenzoic acid or derivatives / Benzamide / Benzoyl / N-acylethanolamine / Chlorobenzene / Halobenzene / Aryl chloride / Aryl halide / Secondary carboxylic acid amide / Carboxamide group
show 14 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Primary amine oxidase activity
Specific Function
Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral...
Gene Name
MAOB
Uniprot ID
P27338
Uniprot Name
Amine oxidase [flavin-containing] B
Molecular Weight
58762.475 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 15:28 / Updated on December 01, 2017 16:00