N-(Bromoacetyl)-beta-alanyl-N-(2-{4-[(carboxycarbonyl)amino]phenyl}ethyl)-L-serinamide
Identification
- Name
- N-(Bromoacetyl)-beta-alanyl-N-(2-{4-[(carboxycarbonyl)amino]phenyl}ethyl)-L-serinamide
- Accession Number
- DB02784
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-(Bromoacetyl)-beta-alanyl-N-(2-{4-[(carboxycarbonyl)amino]phenyl}ethyl)-L-serinamide (DB02784)
- Weight
- Average: 487.302
Monoisotopic: 486.075011757 - Chemical Formula
- C18H23BrN4O7
- Synonyms
- 2-[4-[2-[[(2S)-2-[3-[(2-bromoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]ethyl]anilino]-2-oxoacetic acid
- N-(Bromoacetyl)-β-alanyl-N-(2-{4-[(carboxycarbonyl)amino]phenyl}ethyl)-L-serinamide
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- 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
Learn about our commercial Adverse Effects data.
Learn More- 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
Products
Categories
- Drug Categories
- Not Available
- Classification
- Not classified
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IYAWTDCWUJJPHZ-ZDUSSCGKSA-N
- InChI
- InChI=1S/C18H23BrN4O7/c19-9-15(26)20-8-6-14(25)23-13(10-24)16(27)21-7-5-11-1-3-12(4-2-11)22-17(28)18(29)30/h1-4,13,24H,5-10H2,(H,20,26)(H,21,27)(H,22,28)(H,23,25)(H,29,30)/t13-/m0/s1
- IUPAC Name
- [(4-{2-[(2S)-2-[3-(2-bromoacetamido)propanamido]-3-hydroxypropanamido]ethyl}phenyl)carbamoyl]formic acid
- SMILES
- [H]N(CCC(=O)N([H])[[email protected]@]([H])(CO)C(=O)N([H])CCC1=CC=C(C=C1)N([H])C(=O)C(O)=O)C(=O)CBr
References
- General References
- Not Available
- External Links
- PubChem Compound
- 49866981
- PubChem Substance
- 46507801
- ChemSpider
- 25061011
- ZINC
- ZINC000012502600
- PDBe Ligand
- FG1
- PDB Entries
- 1nwe
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 0.0545 mg/mL ALOGPS logP -0.25 ALOGPS logP -1.3 ChemAxon logS -4 ALOGPS pKa (Strongest Acidic) 2.79 ChemAxon pKa (Strongest Basic) -2.4 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 7 ChemAxon Hydrogen Donor Count 6 ChemAxon Polar Surface Area 173.93 Å2 ChemAxon Rotatable Bond Count 12 ChemAxon Refractivity 109.47 m3·mol-1 ChemAxon Polarizability 44.1 Å3 ChemAxon Number of Rings 1 ChemAxon Bioavailability 0 ChemAxon Rule of Five No ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7621 Blood Brain Barrier - 0.6073 Caco-2 permeable - 0.7205 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.8968 P-glycoprotein inhibitor II Non-inhibitor 0.9545 Renal organic cation transporter Non-inhibitor 0.9274 CYP450 2C9 substrate Non-substrate 0.828 CYP450 2D6 substrate Non-substrate 0.8513 CYP450 3A4 substrate Non-substrate 0.7212 CYP450 1A2 substrate Non-inhibitor 0.8932 CYP450 2C9 inhibitor Non-inhibitor 0.888 CYP450 2D6 inhibitor Non-inhibitor 0.9355 CYP450 2C19 inhibitor Non-inhibitor 0.8953 CYP450 3A4 inhibitor Non-inhibitor 0.8549 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.968 Ames test AMES toxic 0.5242 Carcinogenicity Non-carcinogens 0.9054 Biodegradation Not ready biodegradable 0.8917 Rat acute toxicity 2.1875 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9852 hERG inhibition (predictor II) Non-inhibitor 0.8425
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
- 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
- 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]
- 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 07:24 / Updated on June 12, 2020 10:52
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