4-(4-CHLOROPHENYL)-2-ETHOXYMETHYLENEAMINO-9-METHYL-4H-PYRANO[3,2-H]QUINOLINE-3-CARBONITRILE

/static/temp/default.svg Search structure
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 ICBDWTUIVNXLIG-LGJNPRDNSA-N
Smiles CCO\C=N\C1=C(C#N)C(c2ccc(Cl)cc2)c3ccc4ccc(C)nc4c3O1
InChI
InChI=1S/C23H18ClN3O2/c1-3-28-13-26-23-19(12-25)20(15-6-9-17(24)10-7-15)18-11-8-16-5-4-14(2)27-21(16)22(18)29-23/h4-11,13,20H,3H2,1-2H3/b26-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H18ClN3O2
Molecular Weight 403.86
AlogP 5.19
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 67.5
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0
Assay Description Organism Bioactivity Reference
Cytotoxicity against Homo sapiens (human) HepG2 cells after 48 hr by MTT assay Homo sapiens 44.5 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 96.38 %
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 85.13 %
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 79.38 %
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 68.96 %
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 45.21 %
Cytotoxicity against Homo sapiens (human) HCT cells after 48 hr by MTT assay Homo sapiens 3.6 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 75.53 %
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 35.32 %
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 54.89 %
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 25.96 %
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 18.4 %
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 15.21 %
Cytotoxicity against Homo sapiens (human) MCF7 cells after 48 hr by MTT assay Homo sapiens 23.8 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 96.12 %
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 87.38 %
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 63.44 %
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 76.56 %
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 37.54 %
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 48.62 %

Cross References

Resources Reference
ChEMBL CHEMBL2282600
PubChem 76327176
CONTENTS