TILIACORINE

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Synonyms
Molecule Category Free-form
UNII T0L4JHE77A
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 DQIJJKSVYLLDQW-WUFINQPMSA-N
Smiles COc1cc2CCN(C)[C@@H]3Cc4ccc(OC)c(c4)c5cc(C[C@@H]6N(C)CCc7cc8Oc1c(Oc8cc67)c23)ccc5O
InChI
InChI=1S/C36H36N2O5/c1-37-11-9-22-17-31-32-19-24(22)27(37)15-20-5-7-29(39)25(13-20)26-14-21(6-8-30(26)40-3)16-28-34-23(10-12-38(28)2)18-33(41-4)35(42-31)36(34)43-32/h5-8,13-14,17-19,27-28,39H,9-12,15-16H2,1-4H3/t27-,28+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H36N2O5
Molecular Weight 576.68
AlogP 6.7
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 63.63
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 43.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 60.3
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Electrophorus electricus
- - - - 60.3

Cross References

Resources Reference
ChEMBL CHEMBL2017491
FDA SRS T0L4JHE77A
PubChem 14527218
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