Identification
NameN-(2-AMINOETHYL)-P-CHLOROBENZAMIDE
Accession NumberDB08082
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 199.634
Monoisotopic: 199.040006276
Chemical FormulaC9H10ClNO2
InChI KeyGBARCMIFTACERW-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Amine oxidase [flavin-containing] BProteinunknownNot AvailableHumanP27338 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.4 mg/mLALOGPS
logP1.05ALOGPS
logP0.96ChemAxon
logS-2.1ALOGPS
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
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities 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.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct Parent4-halobenzoic acids and derivatives
Alternative ParentsBenzamides / N-acylethanolamines / Benzoyl derivatives / Chlorobenzenes / Aryl chlorides / Secondary carboxylic acid amides / Primary alcohols / Organopnictogen compounds / Organochlorides / Organic oxides
Substituents4-halobenzoic acid or derivatives / Benzamide / Benzoyl / N-acylethanolamine / Chlorobenzene / Halobenzene / Aryl chloride / Aryl halide / Secondary carboxylic acid amide / Carboxamide group
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot 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 tissues. MAOB preferentially degrades benzylamine and phenylethylamine.
Gene Name:
MAOB
Uniprot ID:
P27338
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 June 11, 2017 21:14