(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
Thumb
Weight
Average: 417.522
Monoisotopic: 417.172227057
Chemical Formula
C21H27N3O4S
Synonyms
Not Available

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCorticosteroid 11-beta-dehydrogenase isozyme 1Not AvailableHumans
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
Medicalerrors
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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
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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
PubChem Compound
24812720
PubChem Substance
99443520
ChemSpider
23315644
BindingDB
32573
ChEMBL
CHEMBL427896
ZINC
ZINC000024980987
PDBe Ligand
3CZ
PDB Entries
3czr

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.00784 mg/mLALOGPS
logP4.05ALOGPS
logP4.67ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area86.44 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity114.97 m3·mol-1ChemAxon
Polarizability44.68 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.7237
Caco-2 permeable-0.598
P-glycoprotein substrateSubstrate0.758
P-glycoprotein inhibitor IInhibitor0.5606
P-glycoprotein inhibitor IINon-inhibitor0.5326
Renal organic cation transporterNon-inhibitor0.7378
CYP450 2C9 substrateNon-substrate0.8145
CYP450 2D6 substrateNon-substrate0.7985
CYP450 3A4 substrateSubstrate0.5729
CYP450 1A2 substrateNon-inhibitor0.8594
CYP450 2C9 inhibitorNon-inhibitor0.6308
CYP450 2D6 inhibitorNon-inhibitor0.7897
CYP450 2C19 inhibitorInhibitor0.646
CYP450 3A4 inhibitorInhibitor0.6481
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5996
Ames testNon AMES toxic0.5265
CarcinogenicityNon-carcinogens0.676
BiodegradationNot ready biodegradable0.9928
Rat acute toxicity2.5395 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5612
hERG inhibition (predictor II)Non-inhibitor0.5165
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets
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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
  1. 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