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 TXRDCXXSLAWFBG-UHFFFAOYSA-N
Smiles NN\C=N\C1=C(C#N)C(c2ccc(Cl)cc2)c3ccc4cccnc4c3O1
InChI
InChI=1S/C20H14ClN5O/c21-14-6-3-12(4-7-14)17-15-8-5-13-2-1-9-24-18(13)19(15)27-20(16(17)10-22)25-11-26-23/h1-9,11,17H,23H2,(H,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H14ClN5O
Molecular Weight 375.81
AlogP 3.22
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 96.32
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0
Assay Description Organism Bioactivity Reference
Cytotoxicity against Homo sapiens (human) HepG2 cells after 48 hr by MTT assay Homo sapiens 8.7 ug.mL-1
Cytotoxicity against Homo sapiens (human) HepG2 cells assessed as cell viability at 1.56 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 88.16 %
Cytotoxicity against Homo sapiens (human) HepG2 cells assessed as cell viability at 3.125 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 78.42 %
Cytotoxicity against Homo sapiens (human) HepG2 cells assessed as cell viability at 6.25 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 60.92 %
Cytotoxicity against Homo sapiens (human) HepG2 cells assessed as cell viability at 12.5 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 36.05 %
Cytotoxicity against Homo sapiens (human) HepG2 cells assessed as cell viability at 25 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 29.08 %
Cytotoxicity against Homo sapiens (human) HepG2 cells assessed as cell viability at 50 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 24.87 %
Cytotoxicity against Homo sapiens (human) HCT cells after 48 hr by MTT assay Homo sapiens 7.4 ug.mL-1
Cytotoxicity against Homo sapiens (human) HCT cells assessed as cell viability at 1.56 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 81.4 %
Cytotoxicity against Homo sapiens (human) HCT cells assessed as cell viability at 6.25 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 55.6 %
Cytotoxicity against Homo sapiens (human) HCT cells assessed as cell viability at 3.125 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 65.2 %
Cytotoxicity against Homo sapiens (human) HCT cells assessed as cell viability at 12.5 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 36.0 %
Cytotoxicity against Homo sapiens (human) HCT cells assessed as cell viability at 25 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 29.2 %
Cytotoxicity against Homo sapiens (human) HCT cells assessed as cell viability at 50 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 24.8 %
Cytotoxicity against Homo sapiens (human) MCF7 cells after 48 hr by MTT assay Homo sapiens 8.4 ug.mL-1
Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as cell viability at 1.56 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 78.75 %
Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as cell viability at 3.125 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 66.96 %
Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as cell viability at 12.5 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 45.0 %
Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as cell viability at 6.25 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 55.0 %
Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as cell viability at 50 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 21.43 %
Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as cell viability at 25 ug/ml after 48 hr by MTT assay relative to control Homo sapiens 35.18 %

Cross References

Resources Reference
ChEMBL CHEMBL2282585
PubChem 78118990