Molecule Category Salt-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 CAUYTGJKCSBTET-UHFFFAOYSA-N
Smiles Cl.Cn1cc(N)cc1C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCC\C(=N\C#N)\N)n(C)c3)n(C)c2
InChI
InChI=1S/C22H26N10O3.ClH/c1-30-9-13(24)6-16(30)21(34)28-15-8-18(32(3)11-15)22(35)29-14-7-17(31(2)10-14)20(33)26-5-4-19(25)27-12-23;/h6-11H,4-5,24H2,1-3H3,(H2,25,27)(H,26,33)(H,28,34)(H,29,35);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H27ClN10O3
Molecular Weight 514.97
AlogP -0.07
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 190.28
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0
Assay Description Organism Bioactivity Reference
Cytotoxicity against Homo sapiens (human) K562 cells after 72 hr Homo sapiens 50000.0 nM
Cytotoxicity against Mus musculus (mouse) L1210 cells after 72 hr Mus musculus 50000.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2261928
PubChem 76312163