N2,N4-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)-1,3,5-TRIAZINE-2,4,6-TRIAMINE

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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 PBGZJIITLCRDPG-UHFFFAOYSA-N
Smiles Cc1cc(N)c2cc(Nc3nc(N)nc(Nc4ccc5nc(C)cc(N)c5c4)n3)ccc2n1
InChI
InChI=1S/C23H22N10/c1-11-7-17(24)15-9-13(3-5-19(15)27-11)29-22-31-21(26)32-23(33-22)30-14-4-6-20-16(10-14)18(25)8-12(2)28-20/h3-10H,1-2H3,(H2,24,27)(H2,25,28)(H4,26,29,30,31,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H22N10
Molecular Weight 438.49
AlogP 3.31
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 166.57
Molecular species BASE
Aromatic Rings 5.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 51-51.29 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 51-51.29 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2298055
PubChem 3084578
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