N-2-Thiophen-2-Yl-Acetamide Boronic Acid

Identification

Generic Name
N-2-Thiophen-2-Yl-Acetamide Boronic Acid
DrugBank Accession Number
DB02094
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 199.035
Monoisotopic: 199.047444347
Chemical Formula
C7H10BNO3S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBeta-lactamaseNot AvailableEscherichia coli (strain K12)
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 heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Heteroaromatic compounds
Sub Class
Not Available
Direct Parent
Heteroaromatic compounds
Alternative Parents
Thiophenes / Secondary carboxylic acid amides / Boronic acids / Organic metalloid salts / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Monoalkylboranes / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Alkylborane / Aromatic heteromonocyclic compound / Boronic acid / Boronic acid derivative / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Monoalkylborane
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
8KWZ834LZM
CAS number
Not Available
InChI Key
VXAPSUDMBNWYNC-UHFFFAOYSA-N
InChI
InChI=1S/C7H10BNO3S/c10-7(9-5-8(11)12)4-6-2-1-3-13-6/h1-3,11-12H,4-5H2,(H,9,10)
IUPAC Name
{[2-(thiophen-2-yl)acetamido]methyl}boronic acid
SMILES
OB(O)CNC(=O)CC1=CC=CS1

References

General References
Not Available
PubChem Compound
2671
PubChem Substance
46505608
ChemSpider
2570
BindingDB
50115621
ChEMBL
CHEMBL320049
PDBe Ligand
CTB
PDB Entries
1fsw

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 Solubility0.221 mg/mLALOGPS
logP0.23ALOGPS
logP1.06Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)8.68Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area69.56 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity44.83 m3·mol-1Chemaxon
Polarizability19.72 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7555
Blood Brain Barrier+0.9227
Caco-2 permeable-0.6051
P-glycoprotein substrateNon-substrate0.6107
P-glycoprotein inhibitor INon-inhibitor0.9617
P-glycoprotein inhibitor IINon-inhibitor0.9921
Renal organic cation transporterNon-inhibitor0.9148
CYP450 2C9 substrateNon-substrate0.6403
CYP450 2D6 substrateNon-substrate0.7935
CYP450 3A4 substrateNon-substrate0.6656
CYP450 1A2 substrateNon-inhibitor0.7427
CYP450 2C9 inhibitorNon-inhibitor0.8009
CYP450 2D6 inhibitorNon-inhibitor0.8995
CYP450 2C19 inhibitorNon-inhibitor0.6495
CYP450 3A4 inhibitorNon-inhibitor0.8329
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7448
Ames testNon AMES toxic0.6131
CarcinogenicityNon-carcinogens0.762
BiodegradationReady biodegradable0.5077
Rat acute toxicity2.3871 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9873
hERG inhibition (predictor II)Non-inhibitor0.9119
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-MSsplash10-0002-9200000000-dced2ac6556579a0ea53
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udj-4690000000-0f97335ab75bd33b277b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-b5e5da918d29cc0ef817
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-4c8905ff71bd0465a100
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9100000000-cb18981db75cd26daf5c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-9000000000-dea2b6ad9a4cd01474aa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0005-9000000000-6fcf3ff506105df99826
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Beta-lactamase activity
Specific Function
This protein is a serine beta-lactamase with a substrate specificity for cephalosporins.
Gene Name
ampC
Uniprot ID
P00811
Uniprot Name
Beta-lactamase
Molecular Weight
41555.3 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. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52