NAV

(3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid

Identification

Generic Name
(3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid
DrugBank Accession Number
DB06951
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 315.342
Monoisotopic: 315.077657971
Chemical Formula
C13H17NO6S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UChymotrypsin-like elastase family member 1Not 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 p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Toluenes
Direct Parent
P-toluenesulfonamides
Alternative Parents
Benzenesulfonamides / Alpha amino acids and derivatives / Benzenesulfonyl compounds / Organosulfonamides / Dicarboxylic acids and derivatives / Aminosulfonyl compounds / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
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Substituents
Alpha-amino acid or derivatives / Aminosulfonyl compound / Aromatic homomonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dicarboxylic acid or derivatives / Hydrocarbon derivative
show 12 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
KPHLTCNXHCHMOW-MNOVXSKESA-N
InChI
InChI=1S/C13H17NO6S/c1-3-10(12(15)16)11(13(17)18)14-21(19,20)9-6-4-8(2)5-7-9/h4-7,10-11,14H,3H2,1-2H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1
IUPAC Name
(2R,3S)-2-ethyl-3-(4-methylbenzenesulfonamido)butanedioic acid
SMILES
[H][C@](CC)(C(O)=O)[C@]([H])(NS(=O)(=O)C1=CC=C(C)C=C1)C(O)=O

References

General References
Not Available
PubChem Compound
444650
PubChem Substance
99443422
ChemSpider
392521
ZINC
ZINC000002047341
PDBe Ligand
2BL
PDB Entries
1btu

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 Solubility0.519 mg/mLALOGPS
logP0.28ALOGPS
logP1.71Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.15Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area120.77 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity73.94 m3·mol-1Chemaxon
Polarizability29.73 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9336
Blood Brain Barrier+0.5766
Caco-2 permeable-0.632
P-glycoprotein substrateNon-substrate0.8006
P-glycoprotein inhibitor INon-inhibitor0.9553
P-glycoprotein inhibitor IINon-inhibitor0.9617
Renal organic cation transporterNon-inhibitor0.9674
CYP450 2C9 substrateNon-substrate0.6427
CYP450 2D6 substrateNon-substrate0.853
CYP450 3A4 substrateNon-substrate0.7404
CYP450 1A2 substrateNon-inhibitor0.8633
CYP450 2C9 inhibitorNon-inhibitor0.8042
CYP450 2D6 inhibitorNon-inhibitor0.9387
CYP450 2C19 inhibitorNon-inhibitor0.8557
CYP450 3A4 inhibitorNon-inhibitor0.9707
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9446
Ames testNon AMES toxic0.7855
CarcinogenicityNon-carcinogens0.7642
BiodegradationNot ready biodegradable0.9745
Rat acute toxicity2.2032 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9758
hERG inhibition (predictor II)Non-inhibitor0.9045
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-MSsplash10-05tf-9880000000-02903e2daf22594e191e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-0290000000-fd88000d7927b0b903f7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-cf917f36a65685553f2f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-052b-0890000000-84f07cba572a651f2a8e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-d1207d5b25fe926f41f7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-2920000000-bf761615571c73d22c66
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9300000000-a690c9d61e747e8733e6
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]-166.16302
predicted
DeepCCS 1.0 (2019)
[M+H]+168.55879
predicted
DeepCCS 1.0 (2019)
[M+Na]+175.06084
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Chymotrypsin-like elastase family member 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Acts upon elastin.
Gene Name
CELA1
Uniprot ID
Q9UNI1
Uniprot Name
Chymotrypsin-like elastase family member 1
Molecular Weight
27797.995 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 21:17 / Updated at June 12, 2020 16:52