3-(ADAMANTAN-1-YLAMINO)-PROPIONIC ACID 4-((1E,6E)-7-{4-[3-(ADAMANTAN-1-YLAMINO)-PROPIONYLOXY]-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 FSCHJEINFONVEG-NXZHAISVSA-N
Smiles CCOc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(OC(=O)CCNC34CC5CC(CC(C5)C3)C4)c(OCC)c2)ccc1OC(=O)CCNC67CC8CC(CC(C8)C6)C7
InChI
InChI=1S/C49H62N2O8/c1-3-56-44-23-32(7-11-42(44)58-46(54)13-15-50-48-26-34-17-35(27-48)19-36(18-34)28-48)5-9-40(52)25-41(53)10-6-33-8-12-43(45(24-33)57-4-2)59-47(55)14-16-51-49-29-37-20-38(30-49)22-39(21-37)31-49/h5-12,23-24,34-39,50-51H,3-4,13-22,25-31H2,1-2H3/b9-5+,10-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H62N2O8
Molecular Weight 807.03
AlogP 7.99
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 22.0
Polar Surface Area 129.26
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 59.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Isomerase
- 2100 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2100-15000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2259873
PubChem 76333693
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