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 VZQKKSYPGVYQIF-UHFFFAOYSA-N
Smiles Clc1cccc(c1)N2CCN(CCCN3N=C(C=C(Cc4ccccc4)C3=O)c5ccccc5)CC2
InChI
InChI=1S/C30H31ClN4O/c31-27-13-7-14-28(23-27)34-19-17-33(18-20-34)15-8-16-35-30(36)26(21-24-9-3-1-4-10-24)22-29(32-35)25-11-5-2-6-12-25/h1-7,9-14,22-23H,8,15-21H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H31ClN4O
Molecular Weight 499.05
AlogP 6.08
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 36.0
Assay Description Organism Bioactivity Reference
Cytotoxicity against Homo sapiens (human) HCT116 cells by MTT assay Homo sapiens 29000.0 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 115000.0 nM
Cytotoxicity against Homo sapiens (human) H1299 cells assessed as cell viability at 100 uM by MTT assay Homo sapiens 92.8 %
Cytotoxicity against Homo sapiens (human) H1299 cells assessed as cell viability at 50 uM by MTT assay Homo sapiens 94.1 %
Cytotoxicity against Homo sapiens (human) A375 cells assessed as cell viability at 50 uM by MTT assay Homo sapiens 83.2 %
Cytotoxicity against Homo sapiens (human) A375 cells assessed as cell viability at 100 uM by MTT assay Homo sapiens 77.1 %
Cytotoxicity against Homo sapiens (human) HCT116 cells assessed as cell viability at 100 uM by MTT assay Homo sapiens 34.8 %
Cytotoxicity against Homo sapiens (human) HCT116 cells assessed as cell viability at 50 uM by MTT assay Homo sapiens 40.3 %
Cytotoxicity against Homo sapiens (human) SKBR3 cells assessed as cell viability at 100 uM by MTT assay Homo sapiens 75.1 %
Cytotoxicity against Homo sapiens (human) SKBR3 cells assessed as cell viability at 50 uM by MTT assay Homo sapiens 83.3 %
Cytotoxicity against Homo sapiens (human) HeLa cells assessed as cell viability at 50 uM by MTT assay Homo sapiens 72.1 %
Cytotoxicity against Homo sapiens (human) HeLa cells assessed as cell viability at 100 uM by MTT assay Homo sapiens 56.6 %

Cross References

Resources Reference
ChEMBL CHEMBL2234707
PubChem 71477355