NAV

4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE

Identification

Generic Name
4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE
DrugBank Accession Number
DB04601
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 370.386
Monoisotopic: 370.084809034
Chemical Formula
C16H14N6O3S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCarbonic anhydrase 2Not 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
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Toxicity

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 phenylhydrazines. These are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenylhydrazines
Direct Parent
Phenylhydrazines
Alternative Parents
Phenoxy compounds / Benzonitriles / Triazoles / Organic sulfuric acids and derivatives / Heteroaromatic compounds / Nitriles / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organic oxides
show 1 more
Substituents
1,2,4-triazole / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzonitrile / Carbonitrile / Heteroaromatic compound / Hydrocarbon derivative / Nitrile / Organic nitrogen compound
show 9 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
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

References

General References
Not Available
PubChem Compound
4369413
PubChem Substance
46507413
ChemSpider
3571980
BindingDB
10017
ChEMBL
CHEMBL430879
ZINC
ZINC000001550080
PDBe Ligand
4TZ
PDB Entries
1xpz

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 Solubility0.239 mg/mLALOGPS
logP1.52ALOGPS
logP0.6Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)10.79Chemaxon
pKa (Strongest Basic)2.75Chemaxon
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 RuleNoChemaxon
MDDR-like RuleYesChemaxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a73-4962000000-8700d9cf0b779eacc1f0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-6a71795661137278ebce
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9003000000-95a4f32f29c8d80a4d5e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uk9-0029000000-6e2e02edf20784911cf1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f8c-7905000000-85cce485f24a856414e6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9210000000-0f5d88f7b5271579808f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-053l-1891000000-fd45d5769c51140e2673
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-171.51854
predicted
DeepCCS 1.0 (2019)
[M+H]+173.87656
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.35477
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Carbonic anhydrase 2
Kind
Protein
Organism
Humans
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 in...
Gene Name
CA2
Uniprot ID
P00918
Uniprot Name
Carbonic anhydrase 2
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. [Article]

Drug created at September 11, 2007 17:48 / Updated at June 12, 2020 16:52