N-(4-FLUORO-3-PHENOXYBENZYLIDENE)-3-(5-(4-FLUORO-3-PHENOXYPHENYL)-1,2,4-OXADIAZOL-3-YL)-3,4-DIHYDRO-2HCHROMEN-2-AMINE

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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 RCONROPKVOUJPP-WVKHYPTHSA-N
Smiles Fc1ccc(\C=N\C2Oc3ccccc3CC2c4noc(n4)c5ccc(F)c(Oc6ccccc6)c5)cc1Oc7ccccc7
InChI
InChI=1S/C36H25F2N3O4/c37-29-17-15-23(19-32(29)42-26-10-3-1-4-11-26)22-39-36-28(20-24-9-7-8-14-31(24)44-36)34-40-35(45-41-34)25-16-18-30(38)33(21-25)43-27-12-5-2-6-13-27/h1-19,21-22,28,36H,20H2/b39-22+

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H25F2N3O4
Molecular Weight 601.6
AlogP 8.75
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 78.97
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 45.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 37

Cross References

Resources Reference
ChEMBL CHEMBL2283529
PubChem 71577230
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