(ADAMANTAN-1-YLAMINO)-ACETIC ACID4-((1E,6E)-7-{4-[2-(ADAMANTAN-1-YLAMINO)-ACETOXY]-3-METHOXY-PHENYL}-3,5-DIOXO-HEPTA-1,6-DIENYL)-2-METHOXY-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 JWNPJLWRAGJJQH-FCXRPNKRSA-N
Smiles COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(OC(=O)CNC34CC5CC(CC(C5)C3)C4)c(OC)c2)ccc1OC(=O)CNC67CC8CC(CC(C8)C6)C7
InChI
InChI=1S/C45H54N2O8/c1-52-40-17-28(5-9-38(40)54-42(50)26-46-44-20-30-11-31(21-44)13-32(12-30)22-44)3-7-36(48)19-37(49)8-4-29-6-10-39(41(18-29)53-2)55-43(51)27-47-45-23-33-14-34(24-45)16-35(15-33)25-45/h3-10,17-18,30-35,46-47H,11-16,19-27H2,1-2H3/b7-3+,8-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H54N2O8
Molecular Weight 750.92
AlogP 6.8
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 18.0
Polar Surface Area 129.26
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 55.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Isomerase
- 4000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 4000-19400 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2260087
PubChem 76333719
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