D-naphthyl-1-acetamido boronic acid alanine

Identification

Generic Name
D-naphthyl-1-acetamido boronic acid alanine
DrugBank Accession Number
DB02677
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 361.177
Monoisotopic: 361.157091912
Chemical Formula
C17H22BN2O6
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USubtilisin CarlsbergNot AvailableBacillus licheniformis
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
Adverseeffects
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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 naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Not Available
Direct Parent
Naphthalenes
Alternative Parents
L-alpha-amino acids / Acetamides / Boronic acid esters / Secondary carboxylic acid amides / Amino acids / Boronic acids / Organic metalloid salts / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds
show 7 more
Substituents
Acetamide / Alkylborane / Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aromatic homopolycyclic compound / Boronic acid / Boronic acid derivative
show 24 more
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
KJSNEFAXFLDDDR-JKSUJKDBSA-N
InChI
InChI=1S/C17H22BN2O6/c1-11(21)20-16(18(24,25)26-10-15(19)17(22)23)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,15-16,24-25H,9-10,19H2,1H3,(H,20,21)(H,22,23)/q-1/t15-,16+/m0/s1
IUPAC Name
[(2S)-2-amino-2-carboxyethoxy][(1S)-1-acetamido-2-(naphthalen-1-yl)ethyl]dihydroxyboranuide
SMILES
CC(=O)N[C@H](CC1=CC=CC2=C1C=CC=C2)[B-](O)(O)OC[C@H](N)C(O)=O

References

General References
Not Available
PubChem Compound
17754157
PubChem Substance
46508778
ChemSpider
16744192
ZINC
ZINC000169748476
PDBe Ligand
SBD
PDB Entries
3vsb

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 Solubility0.0374 mg/mLALOGPS
logP-1.4ALOGPS
logP-2.9ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)1.89ChemAxon
pKa (Strongest Basic)8.34ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area142.11 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity89.69 m3·mol-1ChemAxon
Polarizability37.07 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Targets

Drugtargets2
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Kind
Protein
Organism
Bacillus licheniformis
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Subtilisin is an extracellular alkaline serine protease, it catalyzes the hydrolysis of proteins and peptide amides.
Gene Name
apr
Uniprot ID
P00780
Uniprot Name
Subtilisin Carlsberg
Molecular Weight
38907.64 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]

Drug created on June 13, 2005 13:24 / Updated on August 01, 2020 13:45