N,N'-(3,3'-(PIPERAZINE-1,4-DIYL)BIS(PROPANE-3,1-DIYL))BIS(2-CHLORO-5-METHYL-5H-INDOLO[2,3-B]QUINOLIN-11-AMINE)

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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 RTFFXIBPQNMFMI-UHFFFAOYSA-N
Smiles Cn1c2ccc(Cl)cc2c(NCCCN3CCN(CCCNc4c5cc(Cl)ccc5n(C)c6nc7ccccc7c46)CC3)c8c9ccccc9nc18
InChI
InChI=1S/C42H42Cl2N8/c1-49-35-15-13-27(43)25-31(35)39(37-29-9-3-5-11-33(29)47-41(37)49)45-17-7-19-51-21-23-52(24-22-51)20-8-18-46-40-32-26-28(44)14-16-36(32)50(2)42-38(40)30-10-4-6-12-34(30)48-42/h3-6,9-16,25-26,45-46H,7-8,17-24H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H42Cl2N8
Molecular Weight 729.74
AlogP 8.81
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 66.18
Molecular species NEUTRAL
Aromatic Rings 8.0
Heavy Atoms 52.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Schistosoma mansoni
- 3420000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2235087
PubChem 76308006
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