2-[(3R)-4-(1H-INDOL-3-YLMETHYL)MORPHOLIN-3-YL]-4-(4-METHYLPHENYL)-1H-IMIDAZOL-3-IUM

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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 DORVDWKAIWWCKN-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)c2c[nH]c(n2)C3COCCN3Cc4c[nH]c5ccccc45
InChI
InChI=1S/C23H24N4O/c1-16-6-8-17(9-7-16)21-13-25-23(26-21)22-15-28-11-10-27(22)14-18-12-24-20-5-3-2-4-19(18)20/h2-9,12-13,22,24H,10-11,14-15H2,1H3,(H,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H24N4O
Molecular Weight 372.46
AlogP 4.12
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 56.94
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- 120 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 120 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297166
PubChem 76331317
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