compound 32 [PMID: 31675166]   Click here for help

GtoPdb Ligand ID: 10576

PDB Ligand
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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 404859023
PubChem CID 145996518
Search Google for chemical match using the InChIKey CZGQFMWYGXCTGQ-LEWJYISDSA-N
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