(2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine
Identification
- Name
- (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine
- Accession Number
- DB07049
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 417.522
Monoisotopic: 417.172227057 - Chemical Formula
- C21H27N3O4S
- Synonyms
- Not Available
Pharmacology
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- 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 UCorticosteroid 11-beta-dehydrogenase isozyme 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
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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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazinanes
- Sub Class
- Piperazines
- Direct Parent
- Phenylpiperazines
- Alternative Parents
- N-arylpiperazines / Benzenesulfonamides / Benzenesulfonyl compounds / Phenylpropanes / Nitrobenzenes / Aniline and substituted anilines / Dialkylarylamines / Nitroaromatic compounds / Organosulfonamides / Sulfonyls show 6 more
- Substituents
- Allyl-type 1,3-dipolar organic compound / Amine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / C-nitro compound / Dialkylarylamine show 23 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SOFGQQQVQZQJFS-MRXNPFEDSA-N
- InChI
- InChI=1S/C21H27N3O4S/c1-16-15-22(18-7-9-19(10-8-18)24(25)26)13-14-23(16)29(27,28)20-11-5-17(6-12-20)21(2,3)4/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1
- IUPAC Name
- (2R)-1-(4-tert-butylbenzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine
- SMILES
- [H][C@@]1(C)CN(CCN1S(=O)(=O)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)[N+]([O-])=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24812720
- PubChem Substance
- 99443520
- ChemSpider
- 23315644
- BindingDB
- 32573
- ChEMBL
- CHEMBL427896
- ZINC
- ZINC000024980987
- PDBe Ligand
- 3CZ
- PDB Entries
- 3czr
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 0.00784 mg/mL ALOGPS logP 4.05 ALOGPS logP 4.67 ChemAxon logS -4.7 ALOGPS pKa (Strongest Basic) -1.5 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 0 ChemAxon Polar Surface Area 86.44 Å2 ChemAxon Rotatable Bond Count 4 ChemAxon Refractivity 114.97 m3·mol-1 ChemAxon Polarizability 44.68 Å3 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.7237 Caco-2 permeable - 0.598 P-glycoprotein substrate Substrate 0.758 P-glycoprotein inhibitor I Inhibitor 0.5606 P-glycoprotein inhibitor II Non-inhibitor 0.5326 Renal organic cation transporter Non-inhibitor 0.7378 CYP450 2C9 substrate Non-substrate 0.8145 CYP450 2D6 substrate Non-substrate 0.7985 CYP450 3A4 substrate Substrate 0.5729 CYP450 1A2 substrate Non-inhibitor 0.8594 CYP450 2C9 inhibitor Non-inhibitor 0.6308 CYP450 2D6 inhibitor Non-inhibitor 0.7897 CYP450 2C19 inhibitor Inhibitor 0.646 CYP450 3A4 inhibitor Inhibitor 0.6481 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5996 Ames test Non AMES toxic 0.5265 Carcinogenicity Non-carcinogens 0.676 Biodegradation Not ready biodegradable 0.9928 Rat acute toxicity 2.5395 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5612 hERG inhibition (predictor II) Non-inhibitor 0.5165
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
- 11-beta-hydroxysteroid dehydrogenase [nad(p)] activity
- Specific Function
- Catalyzes reversibly the conversion of cortisol to the inactive metabolite cortisone. Catalyzes reversibly the conversion of 7-ketocholesterol to 7-beta-hydroxycholesterol. In intact cells, the rea...
- Gene Name
- HSD11B1
- Uniprot ID
- P28845
- Uniprot Name
- Corticosteroid 11-beta-dehydrogenase isozyme 1
- Molecular Weight
- 32400.665 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Drug created on September 15, 2010 21:18 / Updated on June 12, 2020 16:52