3,3'-(4-OXOPIPERIDINE-3,5-DIYLIDENE)BIS(METHAN-1-YL-1-YLIDENE)BIS(7-(DIETHYLAMINO)-2H-CHROMEN-2-ONE)

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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 LPQOAZYYRWNENJ-RYQLWAFASA-N
Smiles CCN(CC)c1ccc2C=C(\C=C\3/CNC\C(=C/C4=Cc5ccc(cc5OC4=O)N(CC)CC)\C3=O)C(=O)Oc2c1
InChI
InChI=1S/C33H35N3O5/c1-5-35(6-2)27-11-9-21-13-23(32(38)40-29(21)17-27)15-25-19-34-20-26(31(25)37)16-24-14-22-10-12-28(36(7-3)8-4)18-30(22)41-33(24)39/h9-18,34H,5-8,19-20H2,1-4H3/b25-15+,26-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H35N3O5
Molecular Weight 553.65
AlogP 5.15
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 88.18
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 41.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- 29000-44000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297174
PubChem 76316737
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