NAV

AL5424

Identification

Generic Name
AL5424
DrugBank Accession Number
DB01964
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 390.455
Monoisotopic: 390.00139826
Chemical Formula
C13H14N2O6S3
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 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 / Methoxybenzenes / Phenoxy compounds / Alkyl aryl ethers / 1,2-thiazines / Organosulfonamides / Heteroaromatic compounds
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Substituents
2,3,5-trisubstituted thiophene / Alcohol / Alkyl aryl ether / Aminosulfonyl compound / Anisole / Aromatic heteropolycyclic compound / Azacycle / Ether / Heteroaromatic compound / Hydrocarbon derivative
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
sulfonamide, thienothiazine (CHEBI:40676)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZWTSOJQGEWPWGO-NSHDSACASA-N
InChI
InChI=1S/C13H14N2O6S3/c1-21-9-4-2-8(3-5-9)15-7-11(16)10-6-12(23(14,17)18)22-13(10)24(15,19)20/h2-6,11,16H,7H2,1H3,(H2,14,17,18)/t11-/m0/s1
IUPAC Name
(4R)-4-hydroxy-2-(4-methoxyphenyl)-1,1-dioxo-2H,3H,4H-1lambda6-thieno[3,2-e][1,2]thiazine-6-sulfonamide
SMILES
[H][C@]1(O)CN(C2=CC=C(OC)C=C2)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O

References

General References
Not Available
PubChem Compound
444612
PubChem Substance
46507207
ChemSpider
392493
ZINC
ZINC000003870877
PDBe Ligand
AL2
PDB Entries
1bnt

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 Solubility0.519 mg/mLALOGPS
logP0.49ALOGPS
logP0.37Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)8.14Chemaxon
pKa (Strongest Basic)-3.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area127 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity86.35 m3·mol-1Chemaxon
Polarizability36.82 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9903
Blood Brain Barrier+0.5194
Caco-2 permeable-0.6164
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.8264
P-glycoprotein inhibitor IINon-inhibitor0.7353
Renal organic cation transporterNon-inhibitor0.8879
CYP450 2C9 substrateNon-substrate0.6617
CYP450 2D6 substrateNon-substrate0.8
CYP450 3A4 substrateSubstrate0.5188
CYP450 1A2 substrateInhibitor0.5358
CYP450 2C9 inhibitorInhibitor0.5776
CYP450 2D6 inhibitorNon-inhibitor0.8773
CYP450 2C19 inhibitorInhibitor0.5369
CYP450 3A4 inhibitorNon-inhibitor0.742
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6222
Ames testNon AMES toxic0.5827
CarcinogenicityNon-carcinogens0.6492
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.1996 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9565
hERG inhibition (predictor II)Non-inhibitor0.5724
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-MSsplash10-000i-0910000000-f994a0832251114f19db
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-f09d5109e88f764066b1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004r-0009000000-a62c62cf8aad2f688fae
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-ca32ed07809d5752754d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1029000000-a1159bfa0c24ab4d8fbe
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00y3-5898000000-8a94d970f3d2db439c02
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9521000000-b85ab4442ddafc3a50ad
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]-179.37505
predicted
DeepCCS 1.0 (2019)
[M+H]+181.73305
predicted
DeepCCS 1.0 (2019)
[M+Na]+188.42601
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. 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 June 12, 2020 16:52