1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID

Identification

Name
1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID
Accession Number
DB04800
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 253.278
Monoisotopic: 253.052111923
Chemical Formula
C10H11N3O3S
InChI Key
OTZLVSGSRPNRFT-UHFFFAOYSA-N
InChI
InChI=1S/C10H11N3O3S/c1-13-10(12-17(14,15)16)7-9(11-13)8-5-3-2-4-6-8/h2-7,12H,1H3,(H,14,15,16)
IUPAC Name
N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)sulfamic acid
SMILES
CN1N=C(C=C1NS(O)(=O)=O)C1=CC=CC=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTyrosine-protein phosphatase non-receptor type 1Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5327154
PubChem Substance
46507993
ChemSpider
4484396
BindingDB
13529
HET
UN3
PDB Entries
2f6w

Clinical Trials

Clinical Trials
Not Available

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 Solubility1.08 mg/mLALOGPS
logP0.87ALOGPS
logP-1ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)-1.8ChemAxon
pKa (Strongest Basic)3.08ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area84.22 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity72.9 m3·mol-1ChemAxon
Polarizability24.75 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9936
Blood Brain Barrier+0.853
Caco-2 permeable-0.5464
P-glycoprotein substrateNon-substrate0.8444
P-glycoprotein inhibitor INon-inhibitor0.8899
P-glycoprotein inhibitor IINon-inhibitor0.9323
Renal organic cation transporterNon-inhibitor0.9278
CYP450 2C9 substrateNon-substrate0.7211
CYP450 2D6 substrateNon-substrate0.8322
CYP450 3A4 substrateNon-substrate0.7266
CYP450 1A2 substrateNon-inhibitor0.6507
CYP450 2C9 inhibitorNon-inhibitor0.7956
CYP450 2D6 inhibitorNon-inhibitor0.8886
CYP450 2C19 inhibitorNon-inhibitor0.8746
CYP450 3A4 inhibitorNon-inhibitor0.9074
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9529
Ames testNon AMES toxic0.7175
CarcinogenicityCarcinogens 0.5478
BiodegradationNot ready biodegradable0.9542
Rat acute toxicity2.3878 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8538
hERG inhibition (predictor II)Non-inhibitor0.8126
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Pyrazoles
Direct Parent
Phenylpyrazoles
Alternative Parents
Sulfuric acid monoamides / Benzene and substituted derivatives / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Phenylpyrazole / Benzenoid / Sulfuric acid monoamide / Monocyclic benzene moiety / Heteroaromatic compound / Organic sulfuric acid or derivatives / Azacycle / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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

Drug created on September 11, 2007 11:49 / Updated on December 01, 2017 15:32