N-(((3S,5S)-5-(THIAZOLIDINE-3-CARBONYL)PYRROLIDIN-3-YL)METHYL)THIAZOLE-4-CARBOXAMIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key KFQMVMSMRNCTET-UWVGGRQHSA-N
Smiles O=C(NC[C@@H]1CN[C@@H](C1)C(=O)N2CCSC2)c3cscn3
InChI
InChI=1S/C13H18N4O2S2/c18-12(11-6-21-7-16-11)15-5-9-3-10(14-4-9)13(19)17-1-2-20-8-17/h6-7,9-10,14H,1-5,8H2,(H,15,18)/t9-,10-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18N4O2S2
Molecular Weight 326.44
AlogP -0.56
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 127.87
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily
- - - 3.4 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 3.4 -

Cross References

Resources Reference
ChEMBL CHEMBL1230909
PDB AIL
PubChem 11716843
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