BISARYLMALEIMIDE 2

/static/temp/default.svg Search structure
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 XZXOXBUKRKJUCV-UHFFFAOYSA-N
Smiles O=C(N1CCOCC1)N2CCN3C=C(C4C=CC=C(C2)C34)C5=C(C(=O)NC5=O)c6cncc7ccoc67
InChI
InChI=1S/C27H25N5O5/c33-25-21(19-13-28-12-16-4-9-37-24(16)19)22(26(34)29-25)20-15-31-5-6-32(27(35)30-7-10-36-11-8-30)14-17-2-1-3-18(20)23(17)31/h1-4,9,12-13,15,18,23H,5-8,10-11,14H2,(H,29,33,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H25N5O5
Molecular Weight 499.52
AlogP -0.21
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 108.22
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
- 0.794 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.794 - - -

Cross References

Resources Reference
ChEMBL CHEMBL400003
PubChem 44445398
CONTENTS