7,10,13-Tri(Carboxymethyl)-5,15-Dioxo-4,7,10,13,16-Pentaaza-1,19-Dithianonadecane
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Identification
- Generic Name
- 7,10,13-Tri(Carboxymethyl)-5,15-Dioxo-4,7,10,13,16-Pentaaza-1,19-Dithianonadecane
- DrugBank Accession Number
- DB04229
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 511.613
Monoisotopic: 511.177054437 - Chemical Formula
- C18H33N5O8S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPseudoazurin Not Available Alcaligenes faecalis - 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 alpha amino acid amides. These are amide derivatives of alpha amino acids.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acid amides
- Alternative Parents
- Alpha amino acids / Tricarboxylic acids and derivatives / Trialkylamines / Secondary carboxylic acid amides / Amino acids / Carboxylic acids / Alkylthiols / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Aliphatic acyclic compound / Alkylthiol / Alpha-amino acid / Alpha-amino acid amide / Amine / Amino acid / Carbonyl group / Carboxamide group / Carboxylic acid / Hydrocarbon derivative show 11 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MRDWXQKAAKNXSP-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H33N5O8S2/c24-14(19-1-7-32)9-22(12-17(28)29)5-3-21(11-16(26)27)4-6-23(13-18(30)31)10-15(25)20-2-8-33/h32-33H,1-13H2,(H,19,24)(H,20,25)(H,26,27)(H,28,29)(H,30,31)
- IUPAC Name
- 2-[bis({2-[(carboxymethyl)({[(2-sulfanylethyl)carbamoyl]methyl})amino]ethyl})amino]acetic acid
- SMILES
- OC(=O)CN(CCN(CC(O)=O)CC(=O)NCCS)CCN(CC(O)=O)CC(=O)NCCS
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289611
- PubChem Substance
- 46508339
- ChemSpider
- 4451545
- ZINC
- ZINC000022921413
- PDBe Ligand
- YMA
- PDB Entries
- 1py0
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 0.391 mg/mL ALOGPS logP -1.3 ALOGPS logP -7.9 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 1.06 Chemaxon pKa (Strongest Basic) 8.33 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 179.82 Å2 Chemaxon Rotatable Bond Count 20 Chemaxon Refractivity 124.84 m3·mol-1 Chemaxon Polarizability 51.79 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7494 Blood Brain Barrier + 0.566 Caco-2 permeable - 0.6786 P-glycoprotein substrate Substrate 0.5467 P-glycoprotein inhibitor I Non-inhibitor 0.8415 P-glycoprotein inhibitor II Non-inhibitor 0.9828 Renal organic cation transporter Non-inhibitor 0.932 CYP450 2C9 substrate Non-substrate 0.8451 CYP450 2D6 substrate Non-substrate 0.7975 CYP450 3A4 substrate Non-substrate 0.7355 CYP450 1A2 substrate Non-inhibitor 0.9481 CYP450 2C9 inhibitor Non-inhibitor 0.9247 CYP450 2D6 inhibitor Non-inhibitor 0.9479 CYP450 2C19 inhibitor Non-inhibitor 0.8677 CYP450 3A4 inhibitor Non-inhibitor 0.8722 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9852 Ames test Non AMES toxic 0.6713 Carcinogenicity Non-carcinogens 0.855 Biodegradation Not ready biodegradable 0.883 Rat acute toxicity 1.8661 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9502 hERG inhibition (predictor II) Non-inhibitor 0.9349
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 211.23615 predictedDeepCCS 1.0 (2019) [M+H]+ 213.69186 predictedDeepCCS 1.0 (2019) [M+Na]+ 221.1887 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPseudoazurin
- Kind
- Protein
- Organism
- Alcaligenes faecalis
- Pharmacological action
- Unknown
- General Function
- Electron carrier activity
- Specific Function
- This soluble electron transfer copper protein is required for the inactivation of copper-containing nitrite reductase in the presence of oxygen. Serves as a direct electron donor to the nitrite red...
- Gene Name
- Not Available
- Uniprot ID
- P04377
- Uniprot Name
- Pseudoazurin
- Molecular Weight
- 15647.255 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52