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 RPEVLCYMIMZZLB-LGJNPRDNSA-N
Smiles CN(C)\C=N\C1=C(C#N)C(c2ccc(Cl)cc2)c3ccc4cccnc4c3O1
InChI
InChI=1S/C22H17ClN4O/c1-27(2)13-26-22-18(12-24)19(14-5-8-16(23)9-6-14)17-10-7-15-4-3-11-25-20(15)21(17)28-22/h3-11,13,19H,1-2H3/b26-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H17ClN4O
Molecular Weight 388.85
AlogP 4.12
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 61.51
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 28.0
Assay Description Organism Bioactivity Reference
Cytotoxicity against Homo sapiens (human) HepG2 cells after 48 hr by MTT assay Homo sapiens 47.9 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 100.0 %
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 98.32 %
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 92.98 %
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 85.6 %
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 77.82 %
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 48.06 %
Cytotoxicity against Homo sapiens (human) HCT cells after 48 hr by MTT assay Homo sapiens 49.4 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 100.0 %
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 88.1 %
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 98.45 %
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 77.74 %
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 71.31 %
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 49.52 %
Cytotoxicity against Homo sapiens (human) MCF7 cells after 48 hr by MTT assay Homo sapiens 29.3 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 98.68 %
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 92.03 %
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 75.59 %
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 83.53 %
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 37.74 %
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 57.96 %

Cross References

Resources Reference
ChEMBL CHEMBL2282602
PubChem 76309043