NAV

(2E)-3-(2,4-DICHLOROPHENYL)-N-HYDROXYACRYLAMIDE

Identification

Generic Name
(2E)-3-(2,4-DICHLOROPHENYL)-N-HYDROXYACRYLAMIDE
DrugBank Accession Number
DB07818
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 232.063
Monoisotopic: 230.985383887
Chemical Formula
C9H7Cl2NO2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBotulinum neurotoxin type ANot AvailableClostridium botulinum
UBoNT/ANot AvailableClostridium botulinum
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 cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Cinnamic acids and derivatives
Sub Class
Not Available
Direct Parent
Cinnamic acids and derivatives
Alternative Parents
Styrenes / Dichlorobenzenes / Aryl chlorides / Hydroxamic acids / Organopnictogen compounds / Organonitrogen compounds / Organochlorides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
1,3-dichlorobenzene / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzenoid / Carbonyl group / Carboxylic acid derivative / Chlorobenzene / Cinnamic acid or derivatives / Halobenzene
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
ZQ9995YM49
CAS number
Not Available
InChI Key
LHTLDFWBUPYUDR-DUXPYHPUSA-N
InChI
InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
IUPAC Name
(2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamide
SMILES
ONC(=O)\C=C\C1=CC=C(Cl)C=C1Cl

References

General References
Not Available
PubChem Compound
11708451
PubChem Substance
99444289
ChemSpider
9883173
BindingDB
23274
ChEMBL
CHEMBL237370
PDBe Ligand
GB4
PDB Entries
2ima

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 Solubility0.0533 mg/mLALOGPS
logP2.49ALOGPS
logP2.53Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.55Chemaxon
pKa (Strongest Basic)-5.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area49.33 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity56.26 m3·mol-1Chemaxon
Polarizability21.34 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9953
Blood Brain Barrier+0.9856
Caco-2 permeable+0.5966
P-glycoprotein substrateNon-substrate0.8621
P-glycoprotein inhibitor INon-inhibitor0.9163
P-glycoprotein inhibitor IINon-inhibitor0.9899
Renal organic cation transporterNon-inhibitor0.9234
CYP450 2C9 substrateNon-substrate0.8261
CYP450 2D6 substrateNon-substrate0.8483
CYP450 3A4 substrateNon-substrate0.5889
CYP450 1A2 substrateInhibitor0.5118
CYP450 2C9 inhibitorNon-inhibitor0.8085
CYP450 2D6 inhibitorNon-inhibitor0.844
CYP450 2C19 inhibitorNon-inhibitor0.6598
CYP450 3A4 inhibitorNon-inhibitor0.8609
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7281
Ames testAMES toxic0.6014
CarcinogenicityNon-carcinogens0.5675
BiodegradationNot ready biodegradable0.9873
Rat acute toxicity2.1967 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9856
hERG inhibition (predictor II)Non-inhibitor0.9307
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-MSsplash10-0002-0940000000-475e274314c70ba0e0c1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001j-0590000000-89f7f3f5285b8c4f4842
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1980000000-e0113bea33bb039b57a6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006t-0900000000-153f66459d4bb708e438
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9100000000-e695e778e88bf810b590
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-053r-0900000000-36b48f2bd980f4ff045c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-137323ae5aaa0f8c5f0e
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]-142.3788
predicted
DeepCCS 1.0 (2019)
[M+H]+144.77437
predicted
DeepCCS 1.0 (2019)
[M+Na]+150.88857
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Botulinum neurotoxin type A
Kind
Protein
Organism
Clostridium botulinum
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Inhibits acetylcholine release. The botulinum toxin binds with high affinity to peripheral neuronal presynaptic membrane to the secretory vesicle protein SV2. It binds directly to the largest lumin...
Gene Name
botA
Uniprot ID
P10845
Uniprot Name
Botulinum neurotoxin type A
Molecular Weight
149452.615 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]
Details2. BoNT/A
Kind
Protein
Organism
Clostridium botulinum
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Not Available
Gene Name
bont/a
Uniprot ID
Q7B8V4
Uniprot Name
BoNT/A
Molecular Weight
149424.555 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 21:26 / Updated at June 12, 2020 16:52