compound 28 [PMID: 18324760]   Click here for help

GtoPdb Ligand ID: 6555

Compound class: Synthetic organic
Comment: ACE2 inhibitor
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 133.82
Molecular weight 452.21
XLogP 1.85
No. Lipinski's rules broken 0
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Canonical SMILES CC(CC(C(=O)N1CCCC1P(=O)(CC(C(=O)O)Cc1ccccc1)O)NC(=O)C)C
Isomeric SMILES CC(C[C@@H](C(=O)N1CCC[C@@H]1P(=O)(C[C@H](C(=O)O)Cc1ccccc1)O)NC(=O)C)C
InChI InChI=1S/C22H33N2O6P/c1-15(2)12-19(23-16(3)25)21(26)24-11-7-10-20(24)31(29,30)14-18(22(27)28)13-17-8-5-4-6-9-17/h4-6,8-9,15,18-20H,7,10-14H2,1-3H3,(H,23,25)(H,27,28)(H,29,30)/t18-,19+,20+/m1/s1
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Angiotensin-converting enzyme 2 Primary target of this compound Hs Inhibitor Inhibition 9.9 pKi - 1
pKi 9.9 (Ki 1.3x10-10 M) [1]