3-(4-{2-[2-(2-bromo-acetylamino)-ethyldisulfanyl]-ethylcarbamoyl}-cyclohexylcarbamoyl)-pyrazine-2-carboxylic acid

Identification

Name
3-(4-{2-[2-(2-bromo-acetylamino)-ethyldisulfanyl]-ethylcarbamoyl}-cyclohexylcarbamoyl)-pyrazine-2-carboxylic acid
Accession Number
DB02620
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 469.58
Monoisotopic: 469.145361337
Chemical Formula
C19H27N5O5S2
Synonyms
Not Available
External IDs
  • SP7343-SP7964

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTyrosine-protein phosphatase non-receptor type 1Not AvailableHumans
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
Medicalerrors
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Toxicity
Not Available
Affected organisms
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

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
OMSKFAYIWROESZ-UHFFFAOYSA-N
InChI
InChI=1S/C19H27N5O5S2/c1-12(25)20-8-10-30-31-11-9-23-17(26)13-2-4-14(5-3-13)24-18(27)15-16(19(28)29)22-7-6-21-15/h6-7,13-14H,2-5,8-11H2,1H3,(H,20,25)(H,23,26)(H,24,27)(H,28,29)
IUPAC Name
3-{[4-({2-[(2-acetamidoethyl)disulfanyl]ethyl}carbamoyl)cyclohexyl]carbamoyl}pyrazine-2-carboxylic acid
SMILES
CC(=O)NCCSSCCNC(=O)C1CCC(CC1)NC(=O)C1=NC=CN=C1C(O)=O

References

General References
Not Available
PubChem Compound
447450
PubChem Substance
46506574
ChemSpider
394552
ZINC
ZINC000012502356
PDBe Ligand
964
PDB Entries
1nwl

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 Solubility0.045 mg/mLALOGPS
logP0.88ALOGPS
logP-0.83ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)3.6ChemAxon
pKa (Strongest Basic)0.14ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area150.38 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity118.94 m3·mol-1ChemAxon
Polarizability48.71 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7243
Blood Brain Barrier-0.914
Caco-2 permeable-0.6647
P-glycoprotein substrateSubstrate0.7208
P-glycoprotein inhibitor INon-inhibitor0.8105
P-glycoprotein inhibitor IINon-inhibitor0.9712
Renal organic cation transporterNon-inhibitor0.8395
CYP450 2C9 substrateNon-substrate0.7664
CYP450 2D6 substrateNon-substrate0.8051
CYP450 3A4 substrateNon-substrate0.6286
CYP450 1A2 substrateNon-inhibitor0.7895
CYP450 2C9 inhibitorNon-inhibitor0.7881
CYP450 2D6 inhibitorNon-inhibitor0.9023
CYP450 2C19 inhibitorNon-inhibitor0.7803
CYP450 3A4 inhibitorInhibitor0.5073
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8937
Ames testNon AMES toxic0.7456
CarcinogenicityNon-carcinogens0.9036
BiodegradationNot ready biodegradable0.9735
Rat acute toxicity2.4039 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9648
hERG inhibition (predictor II)Non-inhibitor0.5711
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Targets

Drugtargets
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Tyrosine-protein phosphatase which acts as a regulator of endoplasmic reticulum unfolded protein response. Mediates dephosphorylation of EIF2AK3/PERK; inactivating the protein kinase activity of EI...
Gene Name
PTPN1
Uniprot ID
P18031
Uniprot Name
Tyrosine-protein phosphatase non-receptor type 1
Molecular Weight
49966.44 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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 13:24 / Updated on August 01, 2020 13:44