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 YRQPKSNEKJYRMA-UHFFFAOYSA-N
Smiles O=C1N(CCCN2CCN(CC2)c3ccccc3)N=C(C=C1Cc4ccccc4)c5ccccc5
InChI
InChI=1S/C30H32N4O/c35-30-27(23-25-11-4-1-5-12-25)24-29(26-13-6-2-7-14-26)31-34(30)18-10-17-32-19-21-33(22-20-32)28-15-8-3-9-16-28/h1-9,11-16,24H,10,17-23H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H32N4O
Molecular Weight 464.6
AlogP 5.42
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 8.0
Polar Surface Area 39.15
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0
Assay Description Organism Bioactivity Reference
Cytotoxicity against Homo sapiens (human) HCT116 cells by MTT assay Homo sapiens 150000.0 nM
Cytotoxicity against Homo sapiens (human) SKBR3 cells by MTT assay Homo sapiens 150000.0 nM
Cytotoxicity against Homo sapiens (human) HeLa cells by MTT assay Homo sapiens 150000.0 nM
Cytotoxicity against Homo sapiens (human) H1299 cells assessed as cell viability at 100 uM by MTT assay Homo sapiens 100.0 %
Cytotoxicity against Homo sapiens (human) H1299 cells assessed as cell viability at 50 uM by MTT assay Homo sapiens 100.0 %
Cytotoxicity against Homo sapiens (human) A375 cells assessed as cell viability at 50 uM by MTT assay Homo sapiens 100.0 %
Cytotoxicity against Homo sapiens (human) A375 cells assessed as cell viability at 100 uM by MTT assay Homo sapiens 100.0 %
Cytotoxicity against Homo sapiens (human) HCT116 cells assessed as cell viability at 100 uM by MTT assay Homo sapiens 97.0 %
Cytotoxicity against Homo sapiens (human) HCT116 cells assessed as cell viability at 50 uM by MTT assay Homo sapiens 100.0 %
Cytotoxicity against Homo sapiens (human) SKBR3 cells assessed as cell viability at 100 uM by MTT assay Homo sapiens 82.0 %
Cytotoxicity against Homo sapiens (human) SKBR3 cells assessed as cell viability at 50 uM by MTT assay Homo sapiens 100.0 %
Cytotoxicity against Homo sapiens (human) HeLa cells assessed as cell viability at 50 uM by MTT assay Homo sapiens 79.6 %
Cytotoxicity against Homo sapiens (human) HeLa cells assessed as cell viability at 100 uM by MTT assay Homo sapiens 77.7 %

Cross References

Resources Reference
ChEMBL CHEMBL2234711
PubChem 76322435