NAV

Cystein-S-Yl Cacodylate

Identification

Generic Name
Cystein-S-Yl Cacodylate
DrugBank Accession Number
DB03676
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 241.14
Monoisotopic: 240.975385362
Chemical Formula
C5H12AsNO3S
Synonyms
Not Available
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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
TargetActionsOrganism
UGag-Pol polyproteinNot Available
UProteinase inhibitor I4, serpinNot AvailableThermobifida fusca (strain YX)
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
HBKZDQYWGRUTJX-BYPYZUCNSA-N
InChI
InChI=1S/C5H12AsNO3S/c1-6(2,10)11-3-4(7)5(8)9/h4H,3,7H2,1-2H3,(H,8,9)/t4-/m0/s1
IUPAC Name
(2R)-2-amino-3-[(dimethylarsoryl)sulfanyl]propanoic acid
SMILES
[H][C@](N)(CS[As](C)(C)=O)C(O)=O

References

General References
Not Available
PubChem Compound
17753879
PubChem Substance
46504494
ChemSpider
25057116
PDBe Ligand
CAF
PDB Entries
1hyv / 1hyz / 1sng / 2c7v / 2dyb / 2fau / 2iwr / 2wta / 2xnq / 3f7d …
show 39 more

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 Solubility6.46 mg/mLALOGPS
logP-2.4ALOGPS
logP-3.3Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.67Chemaxon
pKa (Strongest Basic)9.05Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area80.39 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity40.77 m3·mol-1Chemaxon
Polarizability19.55 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9411
Blood Brain Barrier+0.5948
Caco-2 permeable-0.6765
P-glycoprotein substrateNon-substrate0.5368
P-glycoprotein inhibitor INon-inhibitor0.9682
P-glycoprotein inhibitor IINon-inhibitor1.0
Renal organic cation transporterNon-inhibitor0.9538
CYP450 2C9 substrateNon-substrate0.7887
CYP450 2D6 substrateNon-substrate0.8056
CYP450 3A4 substrateNon-substrate0.6497
CYP450 1A2 substrateNon-inhibitor0.819
CYP450 2C9 inhibitorNon-inhibitor0.8783
CYP450 2D6 inhibitorNon-inhibitor0.9352
CYP450 2C19 inhibitorNon-inhibitor0.8839
CYP450 3A4 inhibitorNon-inhibitor0.9576
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9965
Ames testNon AMES toxic0.8148
CarcinogenicityNon-carcinogens0.7857
BiodegradationNot ready biodegradable0.5491
Rat acute toxicity2.2320 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9965
hERG inhibition (predictor II)Non-inhibitor0.9514
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00di-2900000000-f685923483ced50b4efb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0790000000-59360a42d1c7e8b5d63b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uk9-0900000000-31ca901fde7d80105c3d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udr-2900000000-9ec2fa8a2bd8594dd282
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fk9-4900000000-acbbf82a50df25b4c7e1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-99582ff0b13287a15bc6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kmr-5900000000-26839dcd3f853ce80a82
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. Gag-Pol polyprotein
Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P12497
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
161787.87 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]
Details2. Proteinase inhibitor I4, serpin
Kind
Protein
Organism
Thermobifida fusca (strain YX)
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q47NK3
Uniprot Name
Proteinase inhibitor I4, serpin
Molecular Weight
39487.685 Da

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