{4-[(2s,4e)-2-(1,3-Benzothiazol-2-Yl)-2-(1h-1,2,3-Benzotriazol-1-Yl)-5-Phenylpent-4-Enyl]Phenyl}(Difluoro)Methylphosphonic Acid
Identification
- Name
- {4-[(2s,4e)-2-(1,3-Benzothiazol-2-Yl)-2-(1h-1,2,3-Benzotriazol-1-Yl)-5-Phenylpent-4-Enyl]Phenyl}(Difluoro)Methylphosphonic Acid
- Accession Number
- DB04285
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for {4-[(2s,4e)-2-(1,3-Benzothiazol-2-Yl)-2-(1h-1,2,3-Benzotriazol-1-Yl)-5-Phenylpent-4-Enyl]Phenyl}(Difluoro)Methylphosphonic Acid (DB04285)
- Weight
- Average: 602.591
Monoisotopic: 602.135304298 - Chemical Formula
- C31H25F2N4O3PS
- Synonyms
- Not Available
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenethylamines
- Direct Parent
- Amphetamines and derivatives
- Alternative Parents
- Benzotriazoles / Benzothiazoles / Styrenes / Triazoles / Thiazoles / Organic phosphonic acids / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organophosphorus compounds show 5 more
- Substituents
- 1,2,3-triazole / 1,3-benzothiazole / Alkyl fluoride / Alkyl halide / Amphetamine or derivatives / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzotriazole / Heteroaromatic compound show 15 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- organofluorine compound, benzothiazoles, benzotriazoles (CHEBI:44768)
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GBLDYRVJENYQNH-AGLOJYHOSA-N
- InChI
- InChI=1S/C31H25F2N4O3PS/c32-31(33,41(38,39)40)24-18-16-23(17-19-24)21-30(20-8-11-22-9-2-1-3-10-22,29-34-26-13-5-7-15-28(26)42-29)37-27-14-6-4-12-25(27)35-36-37/h1-19H,20-21H2,(H2,38,39,40)/b11-8+/t30-/m1/s1
- IUPAC Name
- ({4-[(2R,4E)-2-(1,3-benzothiazol-2-yl)-2-(1H-1,2,3-benzotriazol-1-yl)-5-phenylpent-4-en-1-yl]phenyl}difluoromethyl)phosphonic acid
- SMILES
- [H]\C(C[C@](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)(N1N=NC2=CC=CC=C12)C1=NC2=CC=CC=C2S1)=C(\[H])C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448025
- PubChem Substance
- 46508576
- ChemSpider
- 394957
- ZINC
- ZINC000014881165
- PDBe Ligand
- P90
- PDB Entries
- 1q6n
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 0.0041 mg/mL ALOGPS logP 5.46 ALOGPS logP 5.84 ChemAxon logS -5.2 ALOGPS pKa (Strongest Acidic) 0.72 ChemAxon pKa (Strongest Basic) 2.02 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 6 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 101.13 Å2 ChemAxon Rotatable Bond Count 9 ChemAxon Refractivity 169.77 m3·mol-1 ChemAxon Polarizability 58.79 Å3 ChemAxon Number of Rings 6 ChemAxon Bioavailability 0 ChemAxon Rule of Five No ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule Yes ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8998 Blood Brain Barrier + 0.9007 Caco-2 permeable - 0.5676 P-glycoprotein substrate Non-substrate 0.5551 P-glycoprotein inhibitor I Non-inhibitor 0.6058 P-glycoprotein inhibitor II Non-inhibitor 0.8768 Renal organic cation transporter Non-inhibitor 0.7863 CYP450 2C9 substrate Non-substrate 0.6539 CYP450 2D6 substrate Non-substrate 0.8178 CYP450 3A4 substrate Non-substrate 0.6075 CYP450 1A2 substrate Non-inhibitor 0.5682 CYP450 2C9 inhibitor Non-inhibitor 0.6045 CYP450 2D6 inhibitor Non-inhibitor 0.8752 CYP450 2C19 inhibitor Non-inhibitor 0.5502 CYP450 3A4 inhibitor Inhibitor 0.74 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5696 Ames test Non AMES toxic 0.5223 Carcinogenicity Non-carcinogens 0.7667 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7264 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9386 hERG inhibition (predictor II) Non-inhibitor 0.721
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
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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
- 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 13:24 / Updated on June 12, 2020 16:52