NAV

N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE

Identification

Generic Name
N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE
DrugBank Accession Number
DB08082
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 199.634
Monoisotopic: 199.040006276
Chemical Formula
C9H10ClNO2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAmine oxidase [flavin-containing] BNot 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 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 / Alcohol / Alkanolamine / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzamide / Benzoyl / Carboxamide group / Carboxylic acid derivative
show 14 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
9CYV9RP6X6
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
233979
PubChem Substance
99444553
ChemSpider
204046
ChEMBL
CHEMBL1233960
ZINC
ZINC000001665476
PDBe Ligand
LAZ
PDB Entries
1ojc / 7fng

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 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-MSsplash10-000i-1900000000-dbd51791c04c45d571cb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-1940000000-d7c9a18651c97bdc2dd5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udr-1900000000-c4ae9ddb9f0ad6d386e6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-5900000000-e9631fd50e61b21f7fef
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-9300000000-0411b287dd56f06d7b2e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-2472fd4fd8feca18a105
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-9000000000-b9f733f5a9e8c9f2f65f
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]-137.98048
predicted
DeepCCS 1.0 (2019)
[M+H]+141.76848
predicted
DeepCCS 1.0 (2019)
[M+Na]+150.96297
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Amine oxidase [flavin-containing] B
Kind
Protein
Organism
Humans
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. [Article]

Drug created at September 15, 2010 21:28 / Updated at June 12, 2020 16:52