Identification

Name
AL6528
Accession Number
DB04371  (EXPT00490)
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: 372.44
Monoisotopic: 371.990833574
Chemical Formula
C13H12N2O5S3
InChI Key
FBBLOSCXOZYUSS-UHFFFAOYSA-N
InChI
InChI=1S/C13H12N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-8H,1H3,(H2,14,16,17)
IUPAC Name
2-(3-methoxyphenyl)-1,1-dioxo-2H-1λ⁶-thieno[3,2-e][1,2]thiazine-6-sulfonamide
SMILES
COC1=CC(=CC=C1)N1C=CC2=C(SC(=C2)S(N)(=O)=O)S1(=O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCarbonic anhydrase 2Not 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
1514
PubChem Substance
46507222
ChemSpider
1460
BindingDB
11938
HET
AL6
PDB Entries
1bn3

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 Solubility0.0739 mg/mLALOGPS
logP1.36ALOGPS
logP1.52ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)8.14ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area106.77 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity85.24 m3·mol-1ChemAxon
Polarizability35.23 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.579
Caco-2 permeable-0.5265
P-glycoprotein substrateNon-substrate0.6908
P-glycoprotein inhibitor INon-inhibitor0.6131
P-glycoprotein inhibitor IIInhibitor0.5421
Renal organic cation transporterNon-inhibitor0.8726
CYP450 2C9 substrateNon-substrate0.5687
CYP450 2D6 substrateNon-substrate0.7919
CYP450 3A4 substrateNon-substrate0.5283
CYP450 1A2 substrateInhibitor0.6092
CYP450 2C9 inhibitorInhibitor0.7678
CYP450 2D6 inhibitorNon-inhibitor0.8707
CYP450 2C19 inhibitorInhibitor0.7277
CYP450 3A4 inhibitorInhibitor0.6724
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8016
Ames testNon AMES toxic0.6161
CarcinogenicityNon-carcinogens0.7343
BiodegradationNot ready biodegradable0.997
Rat acute toxicity2.3678 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9003
hERG inhibition (predictor II)Non-inhibitor0.7248
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 sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Sulfanilides
Direct Parent
Sulfanilides
Alternative Parents
Thienothiazines / Methoxyanilines / 2,3,5-trisubstituted thiophenes / Anisoles / Phenoxy compounds / Methoxybenzenes / Alkyl aryl ethers / 1,2-thiazines / Organosulfonamides / Aminosulfonyl compounds
show 6 more
Substituents
Sulfanilide / Thienothiazine / Methoxyaniline / 2,3,5-trisubstituted thiophene / Phenoxy compound / Methoxybenzene / Phenol ether / Anisole / Alkyl aryl ether / Ortho-thiazine
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
sulfonamide, thienothiazine (CHEBI:40727)

Targets

Details
1. Carbonic anhydrase 2
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 in...
Gene Name
CA2
Uniprot ID
P00918
Uniprot Name
Carbonic anhydrase 2
Molecular Weight
29245.895 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. 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 June 13, 2005 07:24 / Updated on December 01, 2017 15:26