ROBINETIN

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Synonyms
Molecule Category Free-form
UNII KJ6DBC4U7E
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 SOEDEYVDCDYMMH-UHFFFAOYSA-N
Smiles OC1=C(Oc2cc(O)ccc2C1=O)c3cc(O)c(O)c(O)c3
InChI
InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10O7
Molecular Weight 302.24
AlogP 1.63
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 127.45
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme
- - - - 87.5
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Avian myeloblastosis virus
- - - - 87.5

Cross References

Resources Reference
ChEMBL CHEMBL170405
FDA SRS KJ6DBC4U7E
PDB LKR
PubChem 5281692
SureChEMBL SCHEMBL217743
ZINC ZINC04098600
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