(2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID
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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
- Weight
- Average: 313.369
Monoisotopic: 313.098393413 - Chemical Formula
- C14H19NO5S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UChymotrypsin-like elastase family member 1 Not Available Humans - 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 6323526
- PubChem Substance
- 99445111
- ChemSpider
- 4883462
- ZINC
- ZINC000003870379
- PDBe Ligand
- TPX
- PDB Entries
- 1e34 / 1e35 / 1qgf
Clinical Trials
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
Property Value Source Water Solubility 1.2 mg/mL ALOGPS logP 0.43 ALOGPS logP 1.53 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 3.58 Chemaxon pKa (Strongest Basic) -7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 100.54 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 78.03 m3·mol-1 Chemaxon Polarizability 31.01 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9801 Blood Brain Barrier + 0.716 Caco-2 permeable - 0.6441 P-glycoprotein substrate Non-substrate 0.7468 P-glycoprotein inhibitor I Non-inhibitor 0.9446 P-glycoprotein inhibitor II Non-inhibitor 0.8206 Renal organic cation transporter Non-inhibitor 0.9367 CYP450 2C9 substrate Non-substrate 0.6954 CYP450 2D6 substrate Non-substrate 0.8572 CYP450 3A4 substrate Non-substrate 0.7222 CYP450 1A2 substrate Non-inhibitor 0.8893 CYP450 2C9 inhibitor Non-inhibitor 0.5926 CYP450 2D6 inhibitor Non-inhibitor 0.9246 CYP450 2C19 inhibitor Non-inhibitor 0.8133 CYP450 3A4 inhibitor Non-inhibitor 0.9782 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9273 Ames test Non AMES toxic 0.7907 Carcinogenicity Non-carcinogens 0.7134 Biodegradation Not ready biodegradable 0.9697 Rat acute toxicity 2.1962 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9679 hERG inhibition (predictor II) Non-inhibitor 0.8066
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-055f-9440000000-2d6d0b8723b34dffb516 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-054k-1390000000-ece10527ff280ab79ef1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03dl-0297000000-369e6e72fe1317177acb Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0007-9300000000-117c962702b07da04dd7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-5910000000-94c6be1845eb830477ed Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0bt9-5900000000-ce21b9046ace0cfef88e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-c8ea9febb9911793fc13 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 167.62749 predictedDeepCCS 1.0 (2019) [M+H]+ 170.02318 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.54556 predictedDeepCCS 1.0 (2019)
Targets
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- 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
- 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