4,4'-((1E,6E)-3,5-DIOXOHEPTA-1,6-DIENE-1,7-DIYL)BIS(2-ETHOXY-4,1-PHENYLENE)BIS(2-(6-METHOXYBENZO[D]THIAZOL-2-YLAMINO)ACETATE)

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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 UZQUMGCJPDWZDM-MKICQXMISA-N
Smiles CCOc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(OC(=O)CNc3nc4ccc(OC)cc4s3)c(OCC)c2)ccc1OC(=O)CNc5nc6ccc(OC)cc6s5
InChI
InChI=1S/C43H40N4O10S2/c1-5-54-36-19-26(9-17-34(36)56-40(50)24-44-42-46-32-15-13-30(52-3)22-38(32)58-42)7-11-28(48)21-29(49)12-8-27-10-18-35(37(20-27)55-6-2)57-41(51)25-45-43-47-33-16-14-31(53-4)23-39(33)59-43/h7-20,22-23H,5-6,21,24-25H2,1-4H3,(H,44,46)(H,45,47)/b11-7+,12-8+

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H40N4O10S2
Molecular Weight 836.93
AlogP 8.14
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 22.0
Polar Surface Area 229.97
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 59.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Isomerase
- 12000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2800-12000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2260079
PubChem 45028272
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