Identification

Name
AL7089A
Accession Number
DB02220  (EXPT00492)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
220402-83-5
Weight
Average: 403.497
Monoisotopic: 403.033032739
Chemical Formula
C14H17N3O5S3
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[[email protected]]1CN(C2=CC(OC)=CC=C2)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCarbonic anhydrase 2Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
3013848
PubChem Substance
46507064
ChemSpider
2282420
BindingDB
11936
HET
AL8
PDB Entries
1bnm

Clinical Trials

Clinical Trials
Not Available

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/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

Taxonomy

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
Sulfanilide / Thienothiazine / Methoxyaniline / Phenoxy compound / Anisole / Phenol ether / Methoxybenzene / 2,3,5-trisubstituted thiophene / Alkyl aryl ether / Aralkylamine
show 23 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
sulfonamide, thienothiazine (CHEBI:40732)

Targets

Details
1. Carbonic anhydrase 2
Kind
Protein
Organism
Human
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]
  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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:54