7,10,13-Tri(Carboxymethyl)-5,15-Dioxo-4,7,10,13,16-Pentaaza-1,19-Dithianonadecane

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
TargetActionsOrganism
UPseudoazurinNot AvailableAlcaligenes 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
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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
PubChem Compound
5289611
PubChem Substance
46508339
ChemSpider
4451545
ZINC
ZINC000022921413
PDBe Ligand
YMA
PDB Entries
1py0

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 Solubility0.391 mg/mLALOGPS
logP-1.3ALOGPS
logP-7.9Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)1.06Chemaxon
pKa (Strongest Basic)8.33Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area179.82 Å2Chemaxon
Rotatable Bond Count20Chemaxon
Refractivity124.84 m3·mol-1Chemaxon
Polarizability51.79 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7494
Blood Brain Barrier+0.566
Caco-2 permeable-0.6786
P-glycoprotein substrateSubstrate0.5467
P-glycoprotein inhibitor INon-inhibitor0.8415
P-glycoprotein inhibitor IINon-inhibitor0.9828
Renal organic cation transporterNon-inhibitor0.932
CYP450 2C9 substrateNon-substrate0.8451
CYP450 2D6 substrateNon-substrate0.7975
CYP450 3A4 substrateNon-substrate0.7355
CYP450 1A2 substrateNon-inhibitor0.9481
CYP450 2C9 inhibitorNon-inhibitor0.9247
CYP450 2D6 inhibitorNon-inhibitor0.9479
CYP450 2C19 inhibitorNon-inhibitor0.8677
CYP450 3A4 inhibitorNon-inhibitor0.8722
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9852
Ames testNon AMES toxic0.6713
CarcinogenicityNon-carcinogens0.855
BiodegradationNot ready biodegradable0.883
Rat acute toxicity1.8661 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9502
hERG inhibition (predictor II)Non-inhibitor0.9349
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000390000-8ede4376cefb2e1e56d5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090200000-b6d6bc5e95c1e6df7203
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01tl-1011910000-ab147abb154566e2beb4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0016-0113900000-d55ceb0e9638682caca2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00pi-0910000000-fa16374b99895e0421d6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0493000000-a2c8fc4108f6c23220b4
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-211.23615
predicted
DeepCCS 1.0 (2019)
[M+H]+213.69186
predicted
DeepCCS 1.0 (2019)
[M+Na]+221.1887
predicted
DeepCCS 1.0 (2019)

Targets

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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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52