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Identification
Name1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID
Accession NumberDB04800
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 253.278
Monoisotopic: 253.052111923
Chemical FormulaC10H11N3O3S
InChI KeyInChIKey=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
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPhenylpyrazoles
Alternative Parents
Substituents
  • Phenylpyrazole
  • Benzenoid
  • Sulfuric acid monoamide
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Organic sulfuric acid or derivatives
  • Azacycle
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot 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 EIF2AK3/PERK. May play an important role in CKII- and p60c-src-induced signal transduction cascades. May regulate the EFNA5-EPHA3 signaling pathway which modulates cell reorganization and cell-cell repu...
Gene Name:
PTPN1
Uniprot ID:
P18031
Molecular Weight:
49966.44 Da
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Drug created on September 11, 2007 11:49 / Updated on August 17, 2016 12:24