NAV

AL7182

Identification

Generic Name
AL7182
DrugBank Accession Number
DB02602
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 374.456
Monoisotopic: 374.006483638
Chemical Formula
C13H14N2O5S3
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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 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
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Substituents
2,3,5-trisubstituted thiophene / Alkyl aryl ether / Aminosulfonyl compound / Anisole / Aromatic heteropolycyclic compound / Azacycle / Ether / Heteroaromatic compound / Hydrocarbon derivative / Methoxyaniline
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
sulfonamide, thienothiazine (CHEBI:40722)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ICIXQGGQPKFQRL-UHFFFAOYSA-N
InChI
InChI=1S/C13H14N2O5S3/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/h2-4,7-8H,5-6H2,1H3,(H2,14,16,17)
IUPAC Name
2-(3-methoxyphenyl)-1,1-dioxo-2H,3H,4H-1lambda6-thieno[3,2-e][1,2]thiazine-6-sulfonamide
SMILES
COC1=CC(=CC=C1)N1CCC2=C(SC(=C2)S(N)(=O)=O)S1(=O)=O

References

General References
Not Available
PubChem Compound
1604
PubChem Substance
46507527
ChemSpider
1546
BindingDB
11935
ChEMBL
CHEMBL331858
ZINC
ZINC000003870866
PDBe Ligand
AL1
PDB Entries
1bnn

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 Solubility0.206 mg/mLALOGPS
logP1.17ALOGPS
logP1.29Chemaxon
logS-3.3ALOGPS
pKa (Strongest Acidic)8.18Chemaxon
pKa (Strongest Basic)-4.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area106.77 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity85.14 m3·mol-1Chemaxon
Polarizability36.25 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9968
Blood Brain Barrier+0.8178
Caco-2 permeable-0.5709
P-glycoprotein substrateNon-substrate0.6193
P-glycoprotein inhibitor INon-inhibitor0.719
P-glycoprotein inhibitor IINon-inhibitor0.5277
Renal organic cation transporterNon-inhibitor0.6799
CYP450 2C9 substrateNon-substrate0.6543
CYP450 2D6 substrateNon-substrate0.7773
CYP450 3A4 substrateSubstrate0.5906
CYP450 1A2 substrateInhibitor0.6373
CYP450 2C9 inhibitorInhibitor0.6204
CYP450 2D6 inhibitorNon-inhibitor0.8356
CYP450 2C19 inhibitorInhibitor0.7924
CYP450 3A4 inhibitorInhibitor0.7105
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.841
Ames testNon AMES toxic0.6025
CarcinogenicityNon-carcinogens0.7924
BiodegradationNot ready biodegradable0.9857
Rat acute toxicity2.2283 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8333
hERG inhibition (predictor II)Non-inhibitor0.5122
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

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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. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:44