DKFZ‐251   Click here for help

GtoPdb Ligand ID: 10575

Synonyms: compound 11 [PMID: 30212625]
Compound class: Synthetic organic
Comment: DKFZ-251 acts as an inhibitor of kallikrein related peptidase 6 (KLK6) [1]. It is a useful tool compound to explore the role of KLK6 as a potential therapeutic drug target in pathologies such as cancer and neurodegenerative diseases.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 88.49
Molecular weight 416.18
XLogP 3.73
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1c(C)nn(c1C)c1ccccc1)COC(=O)Cc1c(C)[nH]c2c1cccc2
Isomeric SMILES O=C(Nc1c(C)nn(c1C)c1ccccc1)COC(=O)Cc1c(C)[nH]c2c1cccc2
InChI InChI=1S/C24H24N4O3/c1-15-20(19-11-7-8-12-21(19)25-15)13-23(30)31-14-22(29)26-24-16(2)27-28(17(24)3)18-9-5-4-6-10-18/h4-12,25H,13-14H2,1-3H3,(H,26,29)
InChI Key OWHVQGGLXPNNBI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-methyl-1H-indol-3-yl)acetate
Synonyms Click here for help
compound 11 [PMID: 30212625]
Database Links Click here for help
CAS Registry No. 2222059-70-1 (source: PubChem)
GtoPdb PubChem SID 404859022
PubChem CID 38335241
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