Synonyms
Status
Molecule Category UNKNOWN
UNII XAV05295I5

Structure

InChI Key YOQPCWIXYUNEET-UHFFFAOYSA-N
Smiles O=[N+]([O-])c1ccc(NN=C(c2ccc(O)cc2)c2ccc(O)cc2)c([N+](=O)[O-])c1
InChI
InChI=1S/C19H14N4O6/c24-15-6-1-12(2-7-15)19(13-3-8-16(25)9-4-13)21-20-17-10-5-14(22(26)27)11-18(17)23(28)29/h1-11,20,24-25H

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H14N4O6
Molecular Weight 394.34
AlogP 3.78
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 151.13
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0
Assay Description Organism Bioactivity Reference
In vitro cytotoxicity in B 16 F10 cell line Homo sapiens 1.0 ug.mL-1
In vitro cytotoxicity in FDCP-1 cell line Homo sapiens 9.1 ug.mL-1
Cytotoxicity in HH T-lymphocytic leukemia cells Homo sapiens 3.2 ug.mL-1
Tested for anticancer activity against human ovarian cancer Homo sapiens 9.0 ug.mL-1
Tested for anticancer activity against human breast cancer Homo sapiens 10.0 ug.mL-1
Tested for anticancer activity against human melanoma Homo sapiens 10.0 ug.mL-1
In vitro cytotoxicity in KM 12 SM cell line Homo sapiens 5.4 ug.mL-1
In vitro cytotoxicity in MDA-MB-435 cell line Homo sapiens 2.1 ug.mL-1
Tested for anticancer activity against human lung cancer (NSCLC) Homo sapiens 4.0 ug.mL-1
Tested against normal human peripheral blood dendritic cells, expressed as IC50 Homo sapiens 10.0 ug.mL-1
In vitro cytotoxicity in SN 12 PM6 cell line Homo sapiens 4.0 ug.mL-1
In vitro cytotoxicity in estrogen receptor and progesterone receptor negative Human breast tumor cells; (5+/-2, 0.2+/-0.3) Homo sapiens 12.6 ug.mL-1
In vitro cytotoxicity in estrogen receptor negative progesterone receptor positive Human breast tumor cells; (3+/-2, 0.4+/-0.1) Homo sapiens 10.0 ug.mL-1
In vitro cytotoxicity in estrogen receptor positive progesterone receptor negative Human breast tumor cells; (>5, 0.5) Homo sapiens 10.0 ug.mL-1
In vitro cytotoxicity in Human colon tumor cells; (>12+/-4, >12+/-5) Homo sapiens 15.2 ug.mL-1
In vitro cytotoxicity in Human lung tumor cells; (5+/-5, 6+/-5) Homo sapiens 4.9 ug.mL-1
In vitro cytotoxicity in estrogen receptor and progesterone receptor positive Human breast tumor cells; (2.5+/-0.9, 0.5+/-1) Homo sapiens 3.5 ug.mL-1
In vitro cytotoxicity in Human melanoma tumor cells; (5+/-4, >10) Homo sapiens 7.0 ug.mL-1
In vitro cytotoxicity in Human ovary tumor cells; (3+/-3, 4.2+/-4) Homo sapiens 12.3 ug.mL-1
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 8.27 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.37 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.37 %

Cross References

Resources Reference
ChEMBL CHEMBL307697
DrugBank DB05686
FDA SRS XAV05295I5
PubChem 3089902
SureChEMBL SCHEMBL18821
ZINC ZINC000003914981