N-(4-CHLOROPHENYL)-2-(1-((DIETHYLAMINO)METHYL)-2-OXOINDOLIN-3-YLIDENE)HYDRAZINE CARBOTHIOAMIDE

/static/temp/default.svg Search structure
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 MLWYPLVEFUOHAD-PTGBLXJZSA-N
Smiles CCN(CC)CN1C(=O)\C(=N\NC(=S)Nc2ccc(Cl)cc2)\c3ccccc13
InChI
InChI=1S/C20H22ClN5OS/c1-3-25(4-2)13-26-17-8-6-5-7-16(17)18(19(26)27)23-24-20(28)22-15-11-9-14(21)10-12-15/h5-12H,3-4,13H2,1-2H3,(H2,22,24,28)/b23-18+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22ClN5OS
Molecular Weight 415.94
AlogP 4.86
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 92.05
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 7600-10000 - - -
Human herpesvirus 1 strain KOS
15000 - - - -
Human herpesvirus 2 strain G
15000 - - - -
Mus musculus
- 11000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296646
PubChem 71577595
CONTENTS