L-1-(4-chlorophenyl)-2-(acetamido)ethane boronic acid

Identification

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Name
L-1-(4-chlorophenyl)-2-(acetamido)ethane boronic acid
Accession Number
DB08693
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 258.486
Monoisotopic: 258.070441114
Chemical Formula
C10H14BClNO4
InChI Key
FPCXTDQHLFRWCJ-JTQLQIEISA-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-/m0/s1
IUPAC Name
[(1R)-2-(4-chlorophenyl)-1-[(1-hydroxyethylidene)amino]ethyl]trihydroxyboranuide
SMILES
[H]N([C@@H](CC1=CC=C(Cl)C=C1)[B-](O)(O)O)C(C)=O

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
449042
PubChem Substance
99445164
ChemSpider
395671
HET
V36
PDB Entries
1vgc

Clinical Trials

Clinical Trials
Not Available

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
logP0.79ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)5.42ChemAxon
pKa (Strongest Basic)1.17ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area93.28 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity60.31 m3·mol-1ChemAxon
Polarizability25.38 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

Taxonomy

Classification
Not classified

Targets

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. [PubMed:10592235]

Drug created on September 15, 2010 15:34 / Updated on December 02, 2019 08:22