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Identification
Name4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE
Accession NumberDB04601
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: 370.386
Monoisotopic: 370.084809034
Chemical FormulaC16H14N6O3S
InChI KeyInChIKey=WEXGHQDVDVWOIU-UHFFFAOYSA-N
InChI
InChI=1S/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)
IUPAC Name
4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate
SMILES
NS(=O)(=O)OC1=CC=C(CN(N2C=NN=C2)C2=CC=C(C=C2)C#N)C=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylhydrazines. These are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylhydrazines
Direct ParentPhenylhydrazines
Alternative Parents
Substituents
  • Phenylmethylamine
  • Phenylhydrazine
  • Benzylamine
  • Benzonitrile
  • Heteroaromatic compound
  • 1,2,4-triazole
  • Organic sulfuric acid or derivatives
  • Azole
  • Azacycle
  • Organoheterocyclic compound
  • Nitrile
  • Carbonitrile
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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+1.0
Blood Brain Barrier+0.971
Caco-2 permeable-0.5775
P-glycoprotein substrateNon-substrate0.8218
P-glycoprotein inhibitor INon-inhibitor0.7645
P-glycoprotein inhibitor IINon-inhibitor0.7666
Renal organic cation transporterNon-inhibitor0.6357
CYP450 2C9 substrateNon-substrate0.8768
CYP450 2D6 substrateNon-substrate0.8071
CYP450 3A4 substrateNon-substrate0.5346
CYP450 1A2 substrateNon-inhibitor0.5264
CYP450 2C9 inhibitorNon-inhibitor0.6183
CYP450 2D6 inhibitorNon-inhibitor0.8309
CYP450 2C19 inhibitorNon-inhibitor0.5224
CYP450 3A4 inhibitorNon-inhibitor0.6992
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5477
Ames testNon AMES toxic0.56
CarcinogenicityCarcinogens 0.5
BiodegradationNot ready biodegradable0.9832
Rat acute toxicity2.4441 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5361
hERG inhibition (predictor II)Non-inhibitor0.6205
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 Solubility0.239 mg/mLALOGPS
logP1.52ALOGPS
logP0.6ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)10.79ChemAxon
pKa (Strongest Basic)1.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area127.13 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity107.97 m3·mol-1ChemAxon
Polarizability35.74 Å3ChemAxon
Number of Rings3ChemAxon
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:
Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion into the anterior chamber of the eye. Contributes to intracellular pH regulation in the duodenal upper villous epithelium during proton-coupled peptide absorption. Stimulates the chloride-bicarbonate ex...
Gene Name:
CA2
Uniprot ID:
P00918
Molecular Weight:
29245.895 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 ]
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Drug created on September 11, 2007 11:48 / Updated on September 16, 2013 17:25