RXP-407   Click here for help

GtoPdb Ligand ID: 7894

Synonyms: RXP 407
PDB Ligand
Compound class: Synthetic organic
Comment: N-domain selective ACE inhibitor. This N-section corresponds to 30-630
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 6
Rotatable bonds 16
Topological polar surface area 214.8
Molecular weight 498.19
XLogP -1.72
No. Lipinski's rules broken 3
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Canonical SMILES OC(=O)CC(C(=O)NC(P(=O)(CC(C(=O)NC(C(=O)N)C)C)O)Cc1ccccc1)NC(=O)C
Isomeric SMILES OC(=O)C[C@@H](C(=O)N[C@H](P(=O)(C[C@H](C(=O)N[C@H](C(=O)N)C)C)O)Cc1ccccc1)NC(=O)C
InChI InChI=1S/C21H31N4O8P/c1-12(20(30)23-13(2)19(22)29)11-34(32,33)17(9-15-7-5-4-6-8-15)25-21(31)16(10-18(27)28)24-14(3)26/h4-8,12-13,16-17H,9-11H2,1-3H3,(H2,22,29)(H,23,30)(H,24,26)(H,25,31)(H,27,28)(H,32,33)/t12-,13+,16+,17-/m1/s1
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Angiotensin-converting enzyme Primary target of this compound Hs Inhibitor Inhibition 8.1 pIC50 - 1
pIC50 8.1 (IC50 7x10-9 M) N-domain selective inhibition [1]