Identification

Name
AL-4623
Accession Number
DB03877
Description
Not Available
Type
Small Molecule
Groups
Experimental
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Structure
Thumb
Weight
Average: 369.481
Monoisotopic: 369.048682803
Chemical Formula
C11H19N3O5S3
Synonyms
Not Available
External IDs
  • AL 4623
  • AL-4623
  • AL4623

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
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
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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as thienothiazines. These are heterocyclic compounds containing a thiophene ring fused to a thiazine. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Thiazine is a 6-membered ring consisting of four carbon, one nitrogen and one sulfur atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Thienothiazines
Sub Class
Not Available
Direct Parent
Thienothiazines
Alternative Parents
2,3,5-trisubstituted thiophenes / Aralkylamines / Organosulfonamides / 1,2-thiazines / Heteroaromatic compounds / Aminosulfonyl compounds / Dialkylamines / Dialkyl ethers / Azacyclic compounds / Organic oxides
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Substituents
2,3,5-trisubstituted thiophene / Amine / Aminosulfonyl compound / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Dialkyl ether / Ether / Heteroaromatic compound / Hydrocarbon derivative
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Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
sulfonamide, thienothiazine (CHEBI:40640)

Chemical Identifiers

UNII
1M7AKN51DU
CAS number
138890-59-2
InChI Key
XACIEZJJSXJZMD-VIFPVBQESA-N
InChI
InChI=1S/C11H19N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H2,12,15,16)/t9-/m0/s1
IUPAC Name
(4R)-4-(ethylamino)-2-(2-methoxyethyl)-1,1-dioxo-2H,3H,4H-1lambda6-thieno[3,2-e][1,2]thiazine-6-sulfonamide
SMILES
CCN[[email protected]]1CN(CCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O

References

General References
Not Available
PubChem Compound
4369102
PubChem Substance
46507464
ChemSpider
3571818
BindingDB
11934
ZINC
ZINC000003870424
PDBe Ligand
AL4
PDB Entries
1bnq

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 Solubility1.1 mg/mLALOGPS
logP-0.8ALOGPS
logP-0.64ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)8.18ChemAxon
pKa (Strongest Basic)6.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area118.8 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity82.33 m3·mol-1ChemAxon
Polarizability36.53 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9823
Blood Brain Barrier+0.849
Caco-2 permeable-0.7013
P-glycoprotein substrateSubstrate0.8579
P-glycoprotein inhibitor INon-inhibitor0.684
P-glycoprotein inhibitor IINon-inhibitor0.9491
Renal organic cation transporterNon-inhibitor0.8524
CYP450 2C9 substrateNon-substrate0.7657
CYP450 2D6 substrateNon-substrate0.8734
CYP450 3A4 substrateSubstrate0.6519
CYP450 1A2 substrateNon-inhibitor0.8695
CYP450 2C9 inhibitorNon-inhibitor0.8462
CYP450 2D6 inhibitorNon-inhibitor0.9136
CYP450 2C19 inhibitorNon-inhibitor0.8339
CYP450 3A4 inhibitorNon-inhibitor0.8788
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7741
Ames testNon AMES toxic0.5972
CarcinogenicityNon-carcinogens0.7862
BiodegradationNot ready biodegradable0.9849
Rat acute toxicity2.4791 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8099
hERG inhibition (predictor II)Non-inhibitor0.5589
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

Details
1. 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. [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]

Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52

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