NAV

(2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID

Identification

Generic Name
(2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID
DrugBank Accession Number
DB08640
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 313.369
Monoisotopic: 313.098393413
Chemical Formula
C14H19NO5S
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Beta amino acids and derivatives
Alternative Parents
P-toluenesulfonamides / Benzenesulfonamides / Benzenesulfonyl compounds / Organosulfonamides / Aminosulfonyl compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
show 2 more
Substituents
Aldehyde / Aminosulfonyl compound / Aromatic homomonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Beta amino acid or derivatives / Carbonyl group / Carboxylic acid / Hydrocarbon derivative
show 16 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
IDDWUPNJUMHKFQ-DGCLKSJQSA-N
InChI
InChI=1S/C14H19NO5S/c1-3-11(9-16)13(14(17)18)8-15-21(19,20)12-6-4-10(2)5-7-12/h4-7,9,11,13,15H,3,8H2,1-2H3,(H,17,18)/t11-,13-/m1/s1
IUPAC Name
(2S,3S)-3-formyl-2-[(4-methylbenzenesulfonamido)methyl]pentanoic acid
SMILES
[H][C@@](CC)(C=O)[C@@]([H])(CNS(=O)(=O)C1=CC=C(C)C=C1)C(O)=O

References

General References
Not Available
PubChem Compound
6323526
PubChem Substance
99445111
ChemSpider
4883462
ZINC
ZINC000003870379
PDBe Ligand
TPX
PDB Entries
1e34 / 1e35 / 1qgf

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 Solubility1.2 mg/mLALOGPS
logP0.43ALOGPS
logP1.53Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.58Chemaxon
pKa (Strongest Basic)-7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area100.54 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity78.03 m3·mol-1Chemaxon
Polarizability31.01 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9801
Blood Brain Barrier+0.716
Caco-2 permeable-0.6441
P-glycoprotein substrateNon-substrate0.7468
P-glycoprotein inhibitor INon-inhibitor0.9446
P-glycoprotein inhibitor IINon-inhibitor0.8206
Renal organic cation transporterNon-inhibitor0.9367
CYP450 2C9 substrateNon-substrate0.6954
CYP450 2D6 substrateNon-substrate0.8572
CYP450 3A4 substrateNon-substrate0.7222
CYP450 1A2 substrateNon-inhibitor0.8893
CYP450 2C9 inhibitorNon-inhibitor0.5926
CYP450 2D6 inhibitorNon-inhibitor0.9246
CYP450 2C19 inhibitorNon-inhibitor0.8133
CYP450 3A4 inhibitorNon-inhibitor0.9782
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9273
Ames testNon AMES toxic0.7907
CarcinogenicityNon-carcinogens0.7134
BiodegradationNot ready biodegradable0.9697
Rat acute toxicity2.1962 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9679
hERG inhibition (predictor II)Non-inhibitor0.8066
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-MSsplash10-055f-9440000000-2d6d0b8723b34dffb516
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-054k-1390000000-ece10527ff280ab79ef1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-0297000000-369e6e72fe1317177acb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-9300000000-117c962702b07da04dd7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-5910000000-94c6be1845eb830477ed
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-5900000000-ce21b9046ace0cfef88e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-c8ea9febb9911793fc13
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]-167.62749
predicted
DeepCCS 1.0 (2019)
[M+H]+170.02318
predicted
DeepCCS 1.0 (2019)
[M+Na]+176.54556
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
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 21:33 / Updated at June 12, 2020 16:52