(ADAMANTAN-1-YLAMINO)-ACETIC ACID4-((1E,6E)-7-{4-[2-(ADAMANTAN-1-YLAMINO)-ACETOXY]-3-ETHOXY-PHENYL}-3,5-DIOXO-HEPTA-1,6-DIENYL)-2-ETHOXY-PHENYL ESTER

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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 LGPIUKFHYMZWJT-NXZHAISVSA-N
Smiles CCOc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(OC(=O)CNC34CC5CC(CC(C5)C3)C4)c(OCC)c2)ccc1OC(=O)CNC67CC8CC(CC(C8)C6)C7
InChI
InChI=1S/C47H58N2O8/c1-3-54-42-19-30(7-11-40(42)56-44(52)28-48-46-22-32-13-33(23-46)15-34(14-32)24-46)5-9-38(50)21-39(51)10-6-31-8-12-41(43(20-31)55-4-2)57-45(53)29-49-47-25-35-16-36(26-47)18-37(17-35)27-47/h5-12,19-20,32-37,48-49H,3-4,13-18,21-29H2,1-2H3/b9-5+,10-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H58N2O8
Molecular Weight 778.97
AlogP 7.5
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 20.0
Polar Surface Area 129.26
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 57.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Isomerase
- 3400 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3400 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2260078
PubChem 76315566
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