Identification
- Generic Name
- 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid
- DrugBank Accession Number
- DB03124
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid (DB03124)
- Weight
- Average: 464.446
Monoisotopic: 464.088950938 - Chemical Formula
- C20H20N2O9S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCaspase-3 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 / Salicylic acids / Benzamides / Benzenesulfonyl compounds / Benzoic acids / Benzoyl derivatives / Gamma-keto acids and derivatives / 1-hydroxy-2-unsubstituted benzenoids / Dicarboxylic acids and derivatives / Organosulfonamides show 9 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Aminosulfonyl compound / Aromatic homomonocyclic compound / Benzamide / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Benzoic acid / Benzoic acid or derivatives / Benzoyl show 27 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
- LBAHOXPDTNUYCX-INIZCTEOSA-N
- InChI
- InChI=1S/C20H20N2O9S/c1-11(23)16(9-18(25)26)22-19(27)13-4-2-12(3-5-13)10-21-32(30,31)14-6-7-17(24)15(8-14)20(28)29/h2-8,16,21,24H,9-10H2,1H3,(H,22,27)(H,25,26)(H,28,29)/t16-/m0/s1
- IUPAC Name
- 5-{[(4-{[(2S)-1-carboxy-3-oxobutan-2-yl]carbamoyl}phenyl)methyl]sulfamoyl}-2-hydroxybenzoic acid
- SMILES
- [H][C@@](CC(O)=O)(NC(=O)C1=CC=C(CNS(=O)(=O)C2=CC(C(O)=O)=C(O)C=C2)C=C1)C(C)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287429
- PubChem Substance
- 46505887
- ChemSpider
- 4449814
- ZINC
- ZINC000012503088
- PDBe Ligand
- 161
- PDB Entries
- 1nms
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 0.0278 mg/mL ALOGPS logP 0.53 ALOGPS logP 1.34 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 2.42 Chemaxon pKa (Strongest Basic) -1.2 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 187.17 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 111.1 m3·mol-1 Chemaxon Polarizability 44.73 Å3 Chemaxon Number of Rings 2 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 + 0.9595 Blood Brain Barrier - 0.7205 Caco-2 permeable - 0.7025 P-glycoprotein substrate Non-substrate 0.6256 P-glycoprotein inhibitor I Non-inhibitor 0.9218 P-glycoprotein inhibitor II Non-inhibitor 0.8763 Renal organic cation transporter Non-inhibitor 0.8952 CYP450 2C9 substrate Substrate 0.5713 CYP450 2D6 substrate Non-substrate 0.8214 CYP450 3A4 substrate Non-substrate 0.6224 CYP450 1A2 substrate Non-inhibitor 0.8521 CYP450 2C9 inhibitor Inhibitor 0.5 CYP450 2D6 inhibitor Non-inhibitor 0.8828 CYP450 2C19 inhibitor Non-inhibitor 0.8019 CYP450 3A4 inhibitor Non-inhibitor 0.9318 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7291 Ames test Non AMES toxic 0.7561 Carcinogenicity Non-carcinogens 0.6379 Biodegradation Not ready biodegradable 0.9363 Rat acute toxicity 2.1228 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9741 hERG inhibition (predictor II) Non-inhibitor 0.9104
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phospholipase a2 activator activity
- Specific Function
- Involved in the activation cascade of caspases responsible for apoptosis execution. At the onset of apoptosis it proteolytically cleaves poly(ADP-ribose) polymerase (PARP) at a '216-Asp-|-Gly-217' ...
- Gene Name
- CASP3
- Uniprot ID
- P42574
- Uniprot Name
- Caspase-3
- Molecular Weight
- 31607.58 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52