sucunamostat   Click here for help

GtoPdb Ligand ID: 11683

Synonyms: SCO-792 | SCO792
Compound class: Synthetic organic
Comment: We obtained the chemical structure for sucunamostat from WHO Proposed list 125 of July 2021. The chemical structure of sucunamostat is identical to the disclosed structure of the small molecule, reversible enteropeptidase (TMPRSS15) inhibitor SCO-792 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 6
Rotatable bonds 12
Topological polar surface area 201.13
Molecular weight 470.14
XLogP -1.29
No. Lipinski's rules broken 2
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Canonical SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc2c(c1)OC[C@H]2CC(=O)N[C@H](C(=O)O)CC(=O)O
Isomeric SMILES N(C(=N)N)c1ccc(C(=O)Oc2cc3c([C@@H](CO3)CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)cc1
InChI InChI=1S/C22H22N4O8/c23-22(24)25-13-3-1-11(2-4-13)21(32)34-14-5-6-15-12(10-33-17(15)8-14)7-18(27)26-16(20(30)31)9-19(28)29/h1-6,8,12,16H,7,9-10H2,(H,26,27)(H,28,29)(H,30,31)(H4,23,24,25)/t12-,16+/m1/s1
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Molecular structure representations generated using Open Babel