compound 32 [PMID: 31675166]   Click here for help

GtoPdb Ligand ID: 10576

Compound class: Synthetic organic
Comment: This compound is a small molecule inhibitor of kallikrein-related peptidase 6 (KLK6) [1]. It is the most potent analogue that was identified using structure-guided design and optimisation of a lead molecule from a high-throughput screen. The PK/PD profile of 32 indicates that it is suitable as a tool compound to further explore the biology of KLK6 and its potential as a therapeutic drug target.
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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 7
Topological polar surface area 108.51
Molecular weight 416.18
XLogP 4.12
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC(c1cccc2c1cccc2)NC(=O)C1OC(=O)N(C1)c1ccc(cc1)C(=N)N
Isomeric SMILES CC[C@@H](c1cccc2c1cccc2)NC(=O)[C@@H]1OC(=O)N(C1)c1ccc(cc1)C(=N)N
InChI InChI=1S/C24H24N4O3/c1-2-20(19-9-5-7-15-6-3-4-8-18(15)19)27-23(29)21-14-28(24(30)31-21)17-12-10-16(11-13-17)22(25)26/h3-13,20-21H,2,14H2,1H3,(H3,25,26)(H,27,29)/t20-,21+/m0/s1
InChI Key CZGQFMWYGXCTGQ-LEWJYISDSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(5R)‐3‐(4‐carbamimidoylphenyl)‐N‐((S)‐1‐(naphthalen‐1‐yl)propyl)‐2‐oxooxazolidine‐5‐carboxamide
Database Links Click here for help
GtoPdb PubChem SID 404859023
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