compound 7f [PMID: 29191554]   Click here for help

GtoPdb Ligand ID: 9794

Synonyms: example 32 [WO2011078413]
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 7f [PMID: 29191554] is a chymase 1 inhbitor [1]. The chemical structure is claimed as example/compound 32 in patent WO2011078413 [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 11
Topological polar surface area 155.58
Molecular weight 593.2
XLogP 5.34
No. Lipinski's rules broken 1
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Canonical SMILES CCC(c1ccc(c(c1)N)C(=O)O)NC(=O)N1CC(=NOc2ccccc2)NCC(C1=O)Cc1cc(Cl)ccc1OC
Isomeric SMILES CC[C@H](c1ccc(c(c1)N)C(=O)O)NC(=O)N1C/C(=N/Oc2ccccc2)/NC[C@H](C1=O)Cc1cc(Cl)ccc1OC
InChI InChI=1S/C30H32ClN5O6/c1-3-25(18-9-11-23(29(38)39)24(32)15-18)34-30(40)36-17-27(35-42-22-7-5-4-6-8-22)33-16-20(28(36)37)13-19-14-21(31)10-12-26(19)41-2/h4-12,14-15,20,25H,3,13,16-17,32H2,1-2H3,(H,33,35)(H,34,40)(H,38,39)/t20-,25-/m1/s1
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
chymase 1 Hs Inhibitor Inhibition 8.1 pIC50 - 1
pIC50 8.1 (IC50 8.9x10-9 M) [1]