compound 5a [PMID: 31287314]   Click here for help

GtoPdb Ligand ID: 10433

Compound class: Synthetic organic
Comment: Compound 5a is a carbonic anhydrase inhibitor [1]. It is the parent molecule of compound 5b [PMID: 31287314], which has a carbon monoxide (CO) releasing molecule (CORM) attached via a linker.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 80.57
Molecular weight 210.05
XLogP 0.4
No. Lipinski's rules broken 0
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Canonical SMILES C#CCNc1ccc(cc1)S(=O)(=O)N
Isomeric SMILES C#CCNc1ccc(cc1)S(=O)(=O)N
InChI InChI=1S/C9H10N2O2S/c1-2-7-11-8-3-5-9(6-4-8)14(10,12)13/h1,3-6,11H,7H2,(H2,10,12,13)
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
carbonic anhydrase 2 Hs Inhibitor Inhibition 7.0 pKi - 1
pKi 7.0 (Ki 9.65x10-8 M) [1]
carbonic anhydrase 9 Hs Inhibitor Inhibition 6.4 pKi - 1
pKi 6.4 (Ki 4.159x10-7 M) [1]
carbonic anhydrase 12 Hs Inhibitor Inhibition 6.1 pKi - 1
pKi 6.1 (Ki 7.838x10-7 M) [1]
carbonic anhydrase 1 Hs Inhibitor Inhibition 6.1 pKi - 1
pKi 6.1 (Ki 8.517x10-7 M) [1]
carbonic anhydrase 4 Hs Inhibitor Inhibition <5.0 pKi - 1
pKi <5.0 (Ki >1x10-5 M) [1]