NAV

AL5927

Identification

Generic Name
AL5927
DrugBank Accession Number
DB03526
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 362.445
Monoisotopic: 362.006483638
Chemical Formula
C12H14N2O5S3
Synonyms
Not Available
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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 anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenol ethers
Sub Class
Anisoles
Direct Parent
Anisoles
Alternative Parents
Phenoxy compounds / Methoxybenzenes / Alkyl aryl ethers / 2,5-disubstituted thiophenes / Organosulfonamides / Heteroaromatic compounds / Aminosulfonyl compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
show 1 more
Substituents
2,5-disubstituted thiophene / Alkyl aryl ether / Aminosulfonyl compound / Anisole / Aromatic heteromonocyclic compound / Ether / Heteroaromatic compound / Hydrocarbon derivative / Methoxybenzene / Monocyclic benzene moiety
show 14 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
LRRAIRJIZOLGPR-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N2O5S3/c1-19-10-4-2-9(3-5-10)8-14-22(17,18)12-7-6-11(20-12)21(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)
IUPAC Name
N2-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide
SMILES
COC1=CC=C(CNS(=O)(=O)C2=CC=C(S2)S(N)(=O)=O)C=C1

References

General References
Not Available
PubChem Compound
4316
PubChem Substance
46508898
ChemSpider
4165
BindingDB
11930
ZINC
ZINC000002047862
PDBe Ligand
AL9
PDB Entries
1bn4

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 Solubility0.119 mg/mLALOGPS
logP0.55ALOGPS
logP1.09Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)8.17Chemaxon
pKa (Strongest Basic)-4.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area115.56 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity81.77 m3·mol-1Chemaxon
Polarizability34.36 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9933
Blood Brain Barrier+0.8416
Caco-2 permeable-0.658
P-glycoprotein substrateNon-substrate0.7101
P-glycoprotein inhibitor INon-inhibitor0.9143
P-glycoprotein inhibitor IINon-inhibitor0.8265
Renal organic cation transporterNon-inhibitor0.7994
CYP450 2C9 substrateNon-substrate0.716
CYP450 2D6 substrateNon-substrate0.8223
CYP450 3A4 substrateNon-substrate0.6235
CYP450 1A2 substrateNon-inhibitor0.6044
CYP450 2C9 inhibitorInhibitor0.5252
CYP450 2D6 inhibitorNon-inhibitor0.9326
CYP450 2C19 inhibitorInhibitor0.5863
CYP450 3A4 inhibitorNon-inhibitor0.7997
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5
Ames testNon AMES toxic0.702
CarcinogenicityNon-carcinogens0.732
BiodegradationNot ready biodegradable0.973
Rat acute toxicity2.4065 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9229
hERG inhibition (predictor II)Non-inhibitor0.8328
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-0931000000-d2493c77411138df453a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0029000000-e2f2edc66d6d8a4526f4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0049000000-34f08446a76188f587b8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-024i-3978000000-2abd65c0bf2bf51a4f52
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-9534000000-2bca5831a6db4ce5bddb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0096-9411000000-41b4854b0e93af41c859
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-8973000000-189700bb9155e352854b
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]-174.52718
predicted
DeepCCS 1.0 (2019)
[M+H]+177.42863
predicted
DeepCCS 1.0 (2019)
[M+Na]+186.23685
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