AL1

3,,4-DIHYDRO-2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE

Created:1999-07-08
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count37
Chiral Atom Count0
Bond Count39
Aromatic Bond Count11
2D diagram of AL1

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Chemical Component Summary

Name3,,4-DIHYDRO-2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
SynonymsAL7182
Systematic Name (OpenEye OEToolkits)2-(3-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[4,5-e][1,2]thiazine-6-sulfonamide
FormulaC13 H14 N2 O5 S3
Molecular Weight374.456
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(c1sc3c(c1)CCN(c2cccc(OC)c2)S3(=O)=O)N
SMILESCACTVS3.341COc1cccc(c1)N2CCc3cc(sc3[S]2(=O)=O)[S](N)(=O)=O
SMILESOpenEye OEToolkits1.5.0COc1cccc(c1)N2CCc3cc(sc3S2(=O)=O)S(=O)(=O)N
Canonical SMILESCACTVS3.341 COc1cccc(c1)N2CCc3cc(sc3[S]2(=O)=O)[S](N)(=O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 COc1cccc(c1)N2CCc3cc(sc3S2(=O)=O)S(=O)(=O)N
InChIInChI1.03 InChI=1S/C13H14N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-4,7-8H,5-6H2,1H3,(H2,14,16,17)
InChIKeyInChI1.03 ICIXQGGQPKFQRL-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB02602 
NameAL7182
Groups experimental
SynonymsAL7182

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Carbonic anhydrase 2MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVS...unknowninhibitor
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
Pharos CHEMBL331858
PubChem 1604
ChEMBL CHEMBL331858