NAV

Glutathione S-atrazine

Identification

Generic Name
Glutathione S-atrazine
DrugBank Accession Number
DB02146
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 486.546
Monoisotopic: 486.200901422
Chemical Formula
C18H30N8O6S
Synonyms
  • Atrazine glutathione conjugate
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Oligopeptides
Alternative Parents
Gamma-glutamyl peptides / Glutamine and derivatives / N-acyl-alpha amino acids / Alpha amino acid amides / Cysteine and derivatives / L-alpha-amino acids / 1,3,5-triazine-2,4-diamines / Alkyl-2-thio-S-triazines / Alkylarylthioethers / N-aliphatic s-triazines
show 12 more
Substituents
1,3,5-triazine / 2,4-diamine-s-triazine / Alkyl-2-thio-s-triazine / Alkylarylthioether / Alpha-amino acid / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amine / Amino acid
show 36 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
24429-05-8
InChI Key
WDLCRTLULMGVMR-QWRGUYRKSA-N
InChI
InChI=1S/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)/t10-,11-/m0/s1
IUPAC Name
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl}ethyl]carbamoyl}butanoic acid
SMILES
CCNC1=NC(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)=NC(NC(C)C)=N1

References

General References
Not Available
PubChem Compound
5287712
PubChem Substance
46506861
ChemSpider
4450024
ZINC
ZINC000012501645
PDBe Ligand
ATA
PDB Entries
1bye

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 Solubility0.189 mg/mLALOGPS
logP-0.5ALOGPS
logP-6.6Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)-6.9Chemaxon
pKa (Strongest Basic)9.31Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area221.55 Å2Chemaxon
Rotatable Bond Count15Chemaxon
Refractivity124.3 m3·mol-1Chemaxon
Polarizability49.47 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8246
Blood Brain Barrier-0.9377
Caco-2 permeable-0.6672
P-glycoprotein substrateSubstrate0.6372
P-glycoprotein inhibitor INon-inhibitor0.8204
P-glycoprotein inhibitor IINon-inhibitor0.9933
Renal organic cation transporterNon-inhibitor0.9338
CYP450 2C9 substrateNon-substrate0.8822
CYP450 2D6 substrateNon-substrate0.7915
CYP450 3A4 substrateNon-substrate0.6221
CYP450 1A2 substrateNon-inhibitor0.8411
CYP450 2C9 inhibitorNon-inhibitor0.7952
CYP450 2D6 inhibitorNon-inhibitor0.9319
CYP450 2C19 inhibitorNon-inhibitor0.7223
CYP450 3A4 inhibitorNon-inhibitor0.8977
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9603
Ames testNon AMES toxic0.7422
CarcinogenicityNon-carcinogens0.9058
BiodegradationNot ready biodegradable0.9466
Rat acute toxicity2.4883 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9897
hERG inhibition (predictor II)Non-inhibitor0.792
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/MSsplash10-03dr-0003900000-10092f339e91c6b17e5c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-029l-3175900000-b0143f62ad9335a5544b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0019100000-d0a7e118883e16f99622
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03xr-1195400000-71433dc5ea931aee50a8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-9173100000-346e95109038b6dd43e0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-7895500000-3c9308c2f1ea45c5e1a3
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-196.42368
predicted
DeepCCS 1.0 (2019)
[M+H]+198.81924
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.73177
predicted
DeepCCS 1.0 (2019)

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