4-(4-CHLOROPHENYL)-2-(METHYLAMINOMETHYLENEAMINO)-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 DYZJDIIARKUKPK-UHFFFAOYSA-N
Smiles CN\C=N\C1=C(C#N)C(c2ccc(Cl)cc2)c3ccc4cccnc4c3O1
InChI
InChI=1S/C21H15ClN4O/c1-24-12-26-21-17(11-23)18(13-4-7-15(22)8-5-13)16-9-6-14-3-2-10-25-19(14)20(16)27-21/h2-10,12,18H,1H3,(H,24,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H15ClN4O
Molecular Weight 374.82
AlogP 3.92
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 70.3
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 1.9 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 52.76 %
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 45.68 %
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 39.02 %
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 30.44 %
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 17.9 %
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 9.28 %
Cytotoxicity against Homo sapiens (human) HCT cells after 48 hr by MTT assay Homo sapiens 2.3 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 58.25 %
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 29.44 %
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 41.43 %
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 22.22 %
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 13.57 %
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 11.11 %
Cytotoxicity against Homo sapiens (human) MCF7 cells after 48 hr by MTT assay Homo sapiens 6.3 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 76.75 %
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 65.0 %
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 29.25 %
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 50.13 %
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 16.75 %
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 21.38 %

Cross References

Resources Reference
ChEMBL CHEMBL2282586
PubChem 71577674
CONTENTS