N6,N6'-(6-(METHYLTHIO)-1,3,5-TRIAZINE-2,4-DIYL)BIS(2-METHYLQUINOLINE-4,6-DIAMINE)

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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 KCLZZQTXNVPFIK-UHFFFAOYSA-N
Smiles CSc1nc(Nc2ccc3nc(C)cc(N)c3c2)nc(Nc4ccc5nc(C)cc(N)c5c4)n1
InChI
InChI=1S/C24H23N9S/c1-12-8-18(25)16-10-14(4-6-20(16)27-12)29-22-31-23(33-24(32-22)34-3)30-15-5-7-21-17(11-15)19(26)9-13(2)28-21/h4-11H,1-3H3,(H2,25,27)(H2,26,28)(H2,29,30,31,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H23N9S
Molecular Weight 469.56
AlogP 4.6
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 165.85
Molecular species BASE
Aromatic Rings 5.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 48.98-49 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 48.98-49 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2298058
PubChem 18770479
SureChEMBL SCHEMBL6765226
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