1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine
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Identification
- Generic Name
- 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine
- DrugBank Accession Number
- DB02177
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 478.563
Monoisotopic: 478.16747603 - Chemical Formula
- C25H26N4O4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UIntegrin alpha-L 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazinanes
- Sub Class
- Piperazines
- Direct Parent
- Pyridinylpiperazines
- Alternative Parents
- N-arylpiperazines / Phenylpyridines / Diarylthioethers / Nitrobenzenes / Dialkylarylamines / Thiophenol ethers / Nitroaromatic compounds / Phenol ethers / Phenoxy compounds / Aminopyridines and derivatives show 13 more
- Substituents
- 4-phenylpyridine / Acetamide / Alkyl aryl ether / Allyl-type 1,3-dipolar organic compound / Aminopyridine / Aromatic heteromonocyclic compound / Aryl thioether / Azacycle / Benzenoid / C-nitro compound show 32 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- C-nitro compound, N-arylpiperazine, N-carbonylpiperazine, aminopyridine, phenylpyridine (CHEBI:43544)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GKGJFUXSTSUKPB-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H26N4O4S/c1-3-33-22-6-4-5-7-24(22)34-23-9-8-19(16-21(23)29(31)32)20-10-11-26-25(17-20)28-14-12-27(13-15-28)18(2)30/h4-11,16-17H,3,12-15H2,1-2H3
- IUPAC Name
- 1-[4-(4-{4-[(2-ethoxyphenyl)sulfanyl]-3-nitrophenyl}pyridin-2-yl)piperazin-1-yl]ethan-1-one
- SMILES
- CCOC1=CC=CC=C1SC1=C(C=C(C=C1)C1=CC(=NC=C1)N1CCN(CC1)C(C)=O)N(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448317
- PubChem Substance
- 46504944
- ChemSpider
- 395155
- ZINC
- ZINC000016051394
- PDBe Ligand
- L08
- PDB Entries
- 1rd4
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 0.00468 mg/mL ALOGPS logP 5.07 ALOGPS logP 4.51 Chemaxon logS -5 ALOGPS pKa (Strongest Basic) 6.26 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 91.49 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 135.32 m3·mol-1 Chemaxon Polarizability 51.09 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9862 Blood Brain Barrier + 0.7941 Caco-2 permeable - 0.5876 P-glycoprotein substrate Substrate 0.7569 P-glycoprotein inhibitor I Inhibitor 0.5618 P-glycoprotein inhibitor II Inhibitor 0.6623 Renal organic cation transporter Non-inhibitor 0.6831 CYP450 2C9 substrate Non-substrate 0.7815 CYP450 2D6 substrate Non-substrate 0.7973 CYP450 3A4 substrate Substrate 0.5612 CYP450 1A2 substrate Non-inhibitor 0.8081 CYP450 2C9 inhibitor Non-inhibitor 0.5304 CYP450 2D6 inhibitor Non-inhibitor 0.8899 CYP450 2C19 inhibitor Non-inhibitor 0.6216 CYP450 3A4 inhibitor Inhibitor 0.8313 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.896 Ames test AMES toxic 0.5904 Carcinogenicity Non-carcinogens 0.6741 Biodegradation Not ready biodegradable 0.9916 Rat acute toxicity 2.6547 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8461 hERG inhibition (predictor II) Inhibitor 0.7837
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 202.69273 predictedDeepCCS 1.0 (2019) [M+H]+ 205.08832 predictedDeepCCS 1.0 (2019) [M+Na]+ 211.00084 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsIntegrin alpha-L
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Integrin alpha-L/beta-2 is a receptor for ICAM1, ICAM2, ICAM3 and ICAM4. It is involved in a variety of immune phenomena including leukocyte-endothelial cell interaction, cytotoxic T-cell mediated ...
- Gene Name
- ITGAL
- Uniprot ID
- P20701
- Uniprot Name
- Integrin alpha-L
- Molecular Weight
- 128768.495 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52