dorzolamide   Click here for help

GtoPdb Ligand ID: 6810

Synonyms: Trusopt®
Approved drug PDB Ligand
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
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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
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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
Selectivity at enzymes
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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]