Identification

Generic Name
D-1-(4-chlorophenyl)-2-(acetamido)ethane boronic acid
DrugBank Accession Number
DB08692
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 258.486
Monoisotopic: 258.070441114
Chemical Formula
C10H14BClNO4
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
UChymotrypsinogen 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 chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Halobenzenes
Direct Parent
Chlorobenzenes
Alternative Parents
Aryl chlorides / Acetamides / Secondary carboxylic acid amides / Boronic acids / Polyols / Organic metalloid salts / Organopnictogen compounds / Organonitrogen compounds / Organochlorides / Organic oxides
show 4 more
Substituents
Acetamide / Alkylborane / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Boronic acid / Boronic acid derivative / Carbonyl group / Carboxamide group / Carboxylic acid derivative
show 17 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
FPCXTDQHLFRWCJ-SNVBAGLBSA-N
InChI
InChI=1S/C10H14BClNO4/c1-7(14)13-10(11(15,16)17)6-8-2-4-9(12)5-3-8/h2-5,10,15-17H,6H2,1H3,(H,13,14)/q-1/t10-/m1/s1
IUPAC Name
[(1S)-2-(4-chlorophenyl)-1-acetamidoethyl]trihydroxyboranuide
SMILES
[H]N(C(C)=O)[C@]([H])(CC1=CC=C(Cl)C=C1)[B-](O)(O)O

References

General References
Not Available
PubChem Compound
46937174
PubChem Substance
99445163
ChemSpider
25058739
ZINC
ZINC000169748514
PDBe Ligand
V35
PDB Entries
2vgc

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 Solubility0.215 mg/mLALOGPS
logP0.76ALOGPS
logP-0.25Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)12Chemaxon
pKa (Strongest Basic)-1.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area89.79 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity59.79 m3·mol-1Chemaxon
Polarizability25.21 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8882
Blood Brain Barrier+0.9277
Caco-2 permeable-0.6127
P-glycoprotein substrateNon-substrate0.657
P-glycoprotein inhibitor INon-inhibitor0.9724
P-glycoprotein inhibitor IINon-inhibitor0.991
Renal organic cation transporterNon-inhibitor0.948
CYP450 2C9 substrateNon-substrate0.6922
CYP450 2D6 substrateNon-substrate0.7891
CYP450 3A4 substrateNon-substrate0.5397
CYP450 1A2 substrateNon-inhibitor0.5602
CYP450 2C9 inhibitorNon-inhibitor0.804
CYP450 2D6 inhibitorNon-inhibitor0.8809
CYP450 2C19 inhibitorNon-inhibitor0.6999
CYP450 3A4 inhibitorNon-inhibitor0.7869
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9052
Ames testNon AMES toxic0.7153
CarcinogenicityNon-carcinogens0.7437
BiodegradationNot ready biodegradable0.8909
Rat acute toxicity2.3975 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.959
hERG inhibition (predictor II)Non-inhibitor0.8984
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Not Available
Gene Name
CTRB1
Uniprot ID
P17538
Uniprot Name
Chymotrypsinogen B
Molecular Weight
27869.74 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 21:34 / Updated at June 12, 2020 16:52