example 131 [WO2009133348]   Click here for help

GtoPdb Ligand ID: 8489

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: This compound is claimed in patent WO2009133348 [1]. WO2009133348 reports the development of human tissue kallikrein (KLK1) inhibitors, and covers their use for the treatment of conditions such as asthma and chronic obstructive pulmonary disease (COPD).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 100.35
Molecular weight 431.21
XLogP 2.1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCN1CCCC1C(=O)NC(C(=O)NCc1ccc(nc1)N)Cc1ccc(c(c1)F)F
Isomeric SMILES CCN1CCC[C@@H]1C(=O)N[C@H](C(=O)NCc1ccc(nc1)N)Cc1ccc(c(c1)F)F
InChI InChI=1S/C22H27F2N5O2/c1-2-29-9-3-4-19(29)22(31)28-18(11-14-5-7-16(23)17(24)10-14)21(30)27-13-15-6-8-20(25)26-12-15/h5-8,10,12,18-19H,2-4,9,11,13H2,1H3,(H2,25,26)(H,27,30)(H,28,31)/t18-,19+/m0/s1
InChI Key ALLYUHIQZKTLFG-RBUKOAKNSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-N-[(2S)-1-[(6-aminopyridin-3-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-ethylpyrrolidine-2-carboxamide
Database Links Click here for help
GtoPdb PubChem SID 252166697
PubChem CID 44468926
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