(S)-5-(1-(NICOTINAMIDO)ETHYL)-1,3,4-OXADIAZOLE-2(3H)-THIONE

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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 PDZLDIWHPSFVGO-LURJTMIESA-N
Smiles C[C@H](NC(=O)c1cccnc1)C2=NNC(=S)O2
InChI
InChI=1S/C10H10N4O2S/c1-6(9-13-14-10(17)16-9)12-8(15)7-3-2-4-11-5-7/h2-6H,1H3,(H,12,15)(H,14,17)/t6-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10N4O2S
Molecular Weight 250.28
AlogP 0.94
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 107.7
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 17.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 738840 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2236535
PubChem 76322597
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