4-(4-METHOXYPHENYL)-2-OXO-6-(THIOPHEN-2-YL)-1,2-DIHYDROPYRIDINE-3-CARBONITRILE

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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 CLROQEXHVBQCSJ-UHFFFAOYSA-N
Smiles COc1ccc(cc1)C2=C(C#N)C(=O)NC(=C2)c3cccs3
InChI
InChI=1S/C17H12N2O2S/c1-21-12-6-4-11(5-7-12)13-9-15(16-3-2-8-22-16)19-17(20)14(13)10-18/h2-9H,1H3,(H,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H12N2O2S
Molecular Weight 308.35
AlogP 2.68
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 90.36
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0
Assay Description Organism Bioactivity Reference
Cytotoxicity against Homo sapiens (human) T47D cells after 48 hr by SRB assay Homo sapiens 100000.0 nM
Cytotoxicity against Homo sapiens (human) BT549 cells after 48 hr by SRB assay Homo sapiens 100000.0 nM
Cytotoxicity against Homo sapiens (human) MDA-MB-231 cells after 48 hr by SRB assay Homo sapiens 100000.0 nM
Cytotoxicity against Homo sapiens (human) UO31 cells after 48 hr by SRB assay Homo sapiens 100000.0 nM
Cytotoxicity against Homo sapiens (human) OVCAR4 cells after 48 hr by SRB assay Homo sapiens 69200.0 nM
Cytotoxicity against Homo sapiens (human) A498 cells after 48 hr by SRB assay Homo sapiens 100000.0 nM
Cytotoxicity against Homo sapiens (human) OVCAR3 cells after 48 hr by SRB assay Homo sapiens 100000.0 nM
Cytotoxicity against Homo sapiens (human) IGROV1 cells after 48 hr by SRB assay Homo sapiens 100000.0 nM
Cytotoxicity against Homo sapiens (human) SNB75 cells after 48 hr by SRB assay Homo sapiens 39800.0 nM
Cytotoxicity against Homo sapiens (human) UACC62 cells after 48 hr by SRB assay Homo sapiens 100000.0 nM
Cytotoxicity against Homo sapiens (human) SF539 cells after 48 hr by SRB assay Homo sapiens 100000.0 nM
Cytotoxicity against Homo sapiens (human) SF268 cells after 48 hr by SRB assay Homo sapiens 100000.0 nM
Cytotoxicity against Homo sapiens (human) HCC2998 cells after 48 hr by SRB assay Homo sapiens 100000.0 nM
Cytotoxicity against Homo sapiens (human) HOP92 cells after 48 hr by SRB assay Homo sapiens 100000.0 nM
Cytotoxicity against Homo sapiens (human) EKVX cells after 48 hr by SRB assay Homo sapiens 100000.0 nM
Cytotoxicity against Homo sapiens (human) HOP62 cells after 48 hr by SRB assay Homo sapiens 100000.0 nM
Cytotoxicity against Homo sapiens (human) SR cells after 48 hr by SRB assay Homo sapiens 60200.0 nM
Cytotoxicity against Homo sapiens (human) RPMI8226 cells after 48 hr by SRB assay Homo sapiens 22400.0 nM
Cytotoxicity against Homo sapiens (human) CCRF-CEM cells after 48 hr by SRB assay Homo sapiens 23400.0 nM
Cytotoxicity against Homo sapiens (human) HL-60(TB) cells after 48 hr by SRB assay Homo sapiens 45700.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2235178
ZINC ZINC04741883
CONTENTS