AL4

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

Created:1999-07-08
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count41
Chiral Atom Count1
Bond Count42
Aromatic Bond Count5
2D diagram of AL4

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Chemical Component Summary

Name(R)-4-ETHYLAMINO-3,4-DIHYDRO-2-(2-METHOYLETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
SynonymsAL4623
Systematic Name (OpenEye OEToolkits)(2S,4R)-4-ethylamino-2-(2-methoxyethyl)-1,1-dioxo-3,4-dihydrothieno[4,5-e][1,2]thiazine-6-sulfonamide
FormulaC11 H19 N3 O5 S3
Molecular Weight369.481
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(c1sc2c(c1)C(NCC)CN(CCOC)S2(=O)=O)N
SMILESCACTVS3.341CCN[CH]1CN(CCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O
SMILESOpenEye OEToolkits1.5.0CCNC1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCOC
Canonical SMILESCACTVS3.341 CCN[C@H]1CN(CCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CCN[C@H]1C[N@](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCOC
InChIInChI1.03 InChI=1S/C11H19N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H2,12,15,16)/t9-/m0/s1
InChIKeyInChI1.03 XACIEZJJSXJZMD-VIFPVBQESA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB03877 
NameAL-4623
Groups experimental
SynonymsAL-4623
CAS number138890-59-2

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
PubChem 4369102