dorzolamide   

GtoPdb Ligand ID: 6810

Synonyms: Trusopt®
dorzolamide is an approved drug (FDA (1994))
Compound class: Synthetic organic
Comment: Marketed formulations may contain dorzolamide hydrochloride (PubChem CID 6918132).
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 151.33
Molecular weight 324.03
XLogP -0.74
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCNC1CC(C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N
Isomeric SMILES CCN[C@H]1C[C@H](C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N
InChI InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1
InChI Key IAVUPMFITXYVAF-XPUUQOCRSA-N
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
carbonic anhydrase 12 Hs Inhibitor Inhibition 8.5 pKi - 3
pKi 8.5 (Ki 3.5x10-9 M) [3]
carbonic anhydrase 7 Hs Inhibitor Inhibition 8.5 pKi - 2
pKi 8.5 (Ki 3.5x10-9 M) [2]
carbonic anhydrase 14 Hs Inhibitor Inhibition 7.8 pKi - 1
pKi 7.8 (Ki 1.5x10-8 M) [1]
carbonic anhydrase 1 Hs Inhibitor Inhibition 4.3 pKi - 3
pKi 4.3 (Ki 5x10-5 M) [3]