NAV

AL7089A

Identification

Generic Name
AL7089A
DrugBank Accession Number
DB02220
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 403.497
Monoisotopic: 403.033032739
Chemical Formula
C14H17N3O5S3
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 / Phenoxy compounds / 2,3,5-trisubstituted thiophenes / Methoxybenzenes / Anisoles / Alkyl aryl ethers / Aralkylamines / Organosulfonamides / 1,2-thiazines
show 7 more
Substituents
2,3,5-trisubstituted thiophene / Alkyl aryl ether / Amine / Aminosulfonyl compound / Anisole / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Ether / Heteroaromatic compound
show 23 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
sulfonamide, thienothiazine (CHEBI:40732)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
220402-83-5
InChI Key
RMOXCYSVWCHXII-LBPRGKRZSA-N
InChI
InChI=1S/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m0/s1
IUPAC Name
(4R)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo-2H,3H,4H-1lambda6-thieno[3,2-e][1,2]thiazine-6-sulfonamide
SMILES
CN[C@H]1CN(C2=CC(OC)=CC=C2)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O

References

General References
Not Available
PubChem Compound
3013848
PubChem Substance
46507064
ChemSpider
2282420
BindingDB
11936
PDBe Ligand
AL8
PDB Entries
1bnm

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 Solubility0.263 mg/mLALOGPS
logP0.53ALOGPS
logP0.56Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)8.17Chemaxon
pKa (Strongest Basic)6.44Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area118.8 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity92.78 m3·mol-1Chemaxon
Polarizability39.65 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9953
Blood Brain Barrier+0.572
Caco-2 permeable-0.6108
P-glycoprotein substrateSubstrate0.6386
P-glycoprotein inhibitor INon-inhibitor0.7416
P-glycoprotein inhibitor IINon-inhibitor0.7904
Renal organic cation transporterNon-inhibitor0.8162
CYP450 2C9 substrateNon-substrate0.7579
CYP450 2D6 substrateNon-substrate0.7996
CYP450 3A4 substrateSubstrate0.5692
CYP450 1A2 substrateNon-inhibitor0.5438
CYP450 2C9 inhibitorInhibitor0.5499
CYP450 2D6 inhibitorNon-inhibitor0.8538
CYP450 2C19 inhibitorInhibitor0.5977
CYP450 3A4 inhibitorInhibitor0.6033
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6601
Ames testNon AMES toxic0.6135
CarcinogenicityNon-carcinogens0.6527
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3548 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9557
hERG inhibition (predictor II)Non-inhibitor0.6267
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0000900000-d84dfe9fd99ad44f5851
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0000900000-5cc989f18cb0b3c23172
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0011900000-edfccff5144d8f090ad2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-1118900000-b591d1113d212ce10838
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-0079100000-b85d0d56c19f44f50cc4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9444100000-b567f11e7a9d4bd7f980
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]-201.2436591
predicted
DarkChem Lite v0.1.0
[M-H]-174.23032
predicted
DeepCCS 1.0 (2019)
[M+H]+202.2159591
predicted
DarkChem Lite v0.1.0
[M+H]+176.62587
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.7669591
predicted
DarkChem Lite v0.1.0
[M+Na]+182.62532
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