(2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID
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Identification
- Generic Name
- (2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID
- DrugBank Accession Number
- DB08641
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 344.34
Monoisotopic: 344.067821566 - Chemical Formula
- C13H16N2O7S
- 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
- Benzenesulfonamides / Nitrobenzenes / Benzenesulfonyl compounds / Nitroaromatic compounds / Organosulfonamides / Aminosulfonyl compounds / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Monocarboxylic acids and derivatives / Carboxylic acids show 5 more
- Substituents
- Aldehyde / Allyl-type 1,3-dipolar organic compound / Aminosulfonyl compound / Aromatic homomonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Beta amino acid or derivatives / C-nitro compound / Carbonyl group show 21 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
- JPQYVEFTAZEPOD-BXKDBHETSA-N
- InChI
- InChI=1S/C13H16N2O7S/c1-2-9(8-16)12(13(17)18)7-14-23(21,22)11-5-3-10(4-6-11)15(19)20/h3-6,8-9,12,14H,2,7H2,1H3,(H,17,18)/t9-,12-/m1/s1
- IUPAC Name
- (2S,3S)-3-formyl-2-[(4-nitrobenzenesulfonamido)methyl]pentanoic acid
- SMILES
- [H][C@@](CC)(C=O)[C@@]([H])(CNS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6323527
- PubChem Substance
- 99445112
- ChemSpider
- 4883463
- ZINC
- ZINC000003870383
- PDBe Ligand
- TPY
- PDB Entries
- 1e36 / 1e37 / 1e38
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 0.125 mg/mL ALOGPS logP 0.59 ALOGPS logP 0.95 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 3.09 Chemaxon pKa (Strongest Basic) -7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 143.68 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 79.31 m3·mol-1 Chemaxon Polarizability 31.31 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 + 0.8784 Blood Brain Barrier + 0.6169 Caco-2 permeable - 0.601 P-glycoprotein substrate Non-substrate 0.7085 P-glycoprotein inhibitor I Non-inhibitor 0.9043 P-glycoprotein inhibitor II Non-inhibitor 0.6297 Renal organic cation transporter Non-inhibitor 0.9384 CYP450 2C9 substrate Non-substrate 0.6319 CYP450 2D6 substrate Non-substrate 0.8244 CYP450 3A4 substrate Non-substrate 0.6769 CYP450 1A2 substrate Non-inhibitor 0.6331 CYP450 2C9 inhibitor Non-inhibitor 0.6646 CYP450 2D6 inhibitor Non-inhibitor 0.887 CYP450 2C19 inhibitor Non-inhibitor 0.5805 CYP450 3A4 inhibitor Non-inhibitor 0.937 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7798 Ames test Non AMES toxic 0.5926 Carcinogenicity Non-carcinogens 0.6867 Biodegradation Not ready biodegradable 0.9773 Rat acute toxicity 2.4094 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9201 hERG inhibition (predictor II) Non-inhibitor 0.7276
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00b9-7956000000-16636d64e86c49f924ae 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]- 175.65448 predictedDeepCCS 1.0 (2019) [M+H]+ 178.05003 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.96255 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