(2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE

Identification

Name
(2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE
Accession Number
DB07568
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 425.484
Monoisotopic: 425.061630751
Chemical Formula
C19H15N5O3S2
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
ULanosterol 14-alpha demethylaseNot AvailableMycobacterium tuberculosis
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
Learn about our commercial Adverse Effects data.
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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

Products

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acid amides
Alternative Parents
Phenylacetamides / Benzothiadiazoles / N-arylamides / Pyridines and derivatives / Organosulfonamides / Thiadiazoles / Heteroaromatic compounds / Aminosulfonyl compounds / Secondary carboxylic acid amides / Azacyclic compounds
show 4 more
Substituents
2,1,3-benzothiadiazole / Alpha-amino acid amide / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carbonyl group / Carboxamide group / Heteroaromatic compound
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
sulfonamide, pyridines, benzothiadiazole (CHEBI:41568)

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ADRNPUSZBRQDBG-KRWDZBQOSA-N
InChI
InChI=1S/C19H15N5O3S2/c25-19(21-14-9-11-20-12-10-14)17(13-5-2-1-3-6-13)24-29(26,27)16-8-4-7-15-18(16)23-28-22-15/h1-12,17,24H,(H,20,21,25)/t17-/m0/s1
IUPAC Name
(2S)-2-(2,1,3-benzothiadiazole-4-sulfonamido)-2-phenyl-N-(pyridin-4-yl)acetamide
SMILES
[H][C@@](NS(=O)(=O)C1=CC=CC2=NSN=C12)(C(=O)NC1=CC=NC=C1)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
16214776
PubChem Substance
99444039
ChemSpider
17342443
ZINC
ZINC000016051895
PDBe Ligand
CM6
PDB Entries
2cib

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 Solubility0.0226 mg/mLALOGPS
logP1.97ALOGPS
logP2.58ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)7.64ChemAxon
pKa (Strongest Basic)5.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area113.94 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity110.16 m3·mol-1ChemAxon
Polarizability40.65 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9512
Blood Brain Barrier+0.7627
Caco-2 permeable-0.6094
P-glycoprotein substrateNon-substrate0.7426
P-glycoprotein inhibitor INon-inhibitor0.8027
P-glycoprotein inhibitor IINon-inhibitor0.7927
Renal organic cation transporterNon-inhibitor0.9035
CYP450 2C9 substrateNon-substrate0.6553
CYP450 2D6 substrateNon-substrate0.8765
CYP450 3A4 substrateNon-substrate0.7094
CYP450 1A2 substrateNon-inhibitor0.7587
CYP450 2C9 inhibitorInhibitor0.8356
CYP450 2D6 inhibitorNon-inhibitor0.9163
CYP450 2C19 inhibitorNon-inhibitor0.5297
CYP450 3A4 inhibitorInhibitor0.5386
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7144
Ames testNon AMES toxic0.8605
CarcinogenicityNon-carcinogens0.8135
BiodegradationNot ready biodegradable0.9946
Rat acute toxicity2.1999 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9822
hERG inhibition (predictor II)Non-inhibitor0.879
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

Targets

Kind
Protein
Organism
Mycobacterium tuberculosis
Pharmacological action
Unknown
General Function
Sterol 14-demethylase activity
Specific Function
Catalyzes C14-demethylation of lanosterol which is critical for ergosterol biosynthesis. It transforms lanosterol into 4,4'-dimethyl cholesta-8,14,24-triene-3-beta-ol.
Gene Name
ERG11
Uniprot ID
P10614
Uniprot Name
Lanosterol 14-alpha demethylase
Molecular Weight
60719.765 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 15:23 / Updated on June 12, 2020 10:52

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