3-(4-{2-[2-(2-bromo-acetylamino)-ethyldisulfanyl]-ethylcarbamoyl}-cyclohexylcarbamoyl)-pyrazine-2-carboxylic acid
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Identification
- Generic Name
- 3-(4-{2-[2-(2-bromo-acetylamino)-ethyldisulfanyl]-ethylcarbamoyl}-cyclohexylcarbamoyl)-pyrazine-2-carboxylic acid
- DrugBank Accession Number
- DB02620
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 469.58
Monoisotopic: 469.145361337 - Chemical Formula
- C19H27N5O5S2
- Synonyms
- Not Available
- External IDs
- SP7343-SP7964
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTyrosine-protein phosphatase non-receptor type 1 Not Available Humans - 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
- Classification
- Not classified
- Affected organisms
- Not Available
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
- External Links
- PubChem Compound
- 447450
- PubChem Substance
- 46506574
- ChemSpider
- 394552
- ZINC
- ZINC000012502356
- PDBe Ligand
- 964
- PDB Entries
- 1nwl
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 0.045 mg/mL ALOGPS logP 0.88 ALOGPS logP -0.83 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 3.6 Chemaxon pKa (Strongest Basic) 0.14 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 150.38 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 118.94 m3·mol-1 Chemaxon Polarizability 48.71 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7243 Blood Brain Barrier - 0.914 Caco-2 permeable - 0.6647 P-glycoprotein substrate Substrate 0.7208 P-glycoprotein inhibitor I Non-inhibitor 0.8105 P-glycoprotein inhibitor II Non-inhibitor 0.9712 Renal organic cation transporter Non-inhibitor 0.8395 CYP450 2C9 substrate Non-substrate 0.7664 CYP450 2D6 substrate Non-substrate 0.8051 CYP450 3A4 substrate Non-substrate 0.6286 CYP450 1A2 substrate Non-inhibitor 0.7895 CYP450 2C9 inhibitor Non-inhibitor 0.7881 CYP450 2D6 inhibitor Non-inhibitor 0.9023 CYP450 2C19 inhibitor Non-inhibitor 0.7803 CYP450 3A4 inhibitor Inhibitor 0.5073 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8937 Ames test Non AMES toxic 0.7456 Carcinogenicity Non-carcinogens 0.9036 Biodegradation Not ready biodegradable 0.9735 Rat acute toxicity 2.4039 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9648 hERG inhibition (predictor II) Non-inhibitor 0.5711
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0003900000-4fa2dabb7ab890a0d3ae Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0ul0-2119600000-c87c605da74c8093fb44 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fvi-1029000000-e0e15f1b647e7c1a98d2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-1902000000-003cc4c1409c98c77662 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-7697400000-16acd05bf9208e52de26 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0adi-9564300000-c9cf9c2d53af5078d8ae Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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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
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:44