BISARYLMALEIMIDE 1

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Synonyms
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 KKPTVGBGAOTBAO-UHFFFAOYSA-N
Smiles O=C(N1CCCCC1)N2CCN3C=C(C4C=CC=C(C2)C34)C5=C(C(=O)NC5=O)c6cnc7cccnn67
InChI
InChI=1S/C27H27N7O3/c35-25-22(23(26(36)30-25)20-14-28-21-8-5-9-29-34(20)21)19-16-32-12-13-33(27(37)31-10-2-1-3-11-31)15-17-6-4-7-18(19)24(17)32/h4-9,14,16,18,24H,1-3,10-13,15H2,(H,30,35,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H27N7O3
Molecular Weight 497.55
AlogP 0.57
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 103.15
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- 0.708 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.708 - - -

Cross References

Resources Reference
ChEMBL CHEMBL253546
PubChem 44445397
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