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name Structure Reference Source Properties Activities Metabolism

None

AlkaPlorer ID: AK324236

Synonym: None

IUPAC Name: 9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

Structure

SMILES: N=C1C=CC(C2=CC3=C4C(=CN=C3C=C2)C=CC(=O)N4C2=CC=CC(C(F)(F)F)=C2)=CN1

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InChI: InChI=1S/C24H15F3N4O/c25-24(26,27)17-2-1-3-18(11-17)31-22(32)9-6-16-13-29-20-7-4-14(10-19(20)23(16)31)15-5-8-21(28)30-12-15/h1-13H,(H2,28,30)

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InChIKey: GUXXEUUYCAYESJ-UHFFFAOYSA-N

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Reference

PubChem CID: 51358113

CAS: 1223001-51-1

NPASS: NPC486820

Source

Species Genus Family Order Class Phylum Kingdom Domain
Salvia chinensis Salvia Lamiaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 432.405

TPSA？: 74.53

MolLogP？: 5.032270000000001

Number of H-Donors: 2

Number of H-Acceptors: 4

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Enterovirus A71 Enterovirus A71 IC50 10.0 nM 10.1016/j.ejmech.2019.04.048
Homo sapiens Casein kinase I epsilon Activity 2.7 % 10.1021/jm101520v
Homo sapiens DNA-dependent protein kinase EC50 118.0 nM 10.1021/acs.jmedchem.7b01019
Homo sapiens DNA-dependent protein kinase IC50 0.5 nM 10.1021/jm101520v
Homo sapiens HCC1806 GR50 0.01 uM 10.1021/acs.jmedchem.0c01180
Homo sapiens HCC70 GR50 0.01 uM 10.1021/acs.jmedchem.0c01180
Homo sapiens HCT-116 GI50 32.19 nM 10.1016/j.bmcl.2020.127517
Homo sapiens HeLa GI50 97.95 nM 10.1016/j.bmcl.2020.127517
Homo sapiens HepG2 IC50 relative 300.0 nM 10.6019/EOS300108
Homo sapiens Histone deacetylase 6 Inhibition -4.58 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 11.04 % 10.6019/CHEMBL4808148
Homo sapiens Macrophage colony stimulating factor receptor Activity 2.4 % 10.1021/jm101520v
Homo sapiens MAP kinase signal-integrating kinase 2 Activity 0.9 % 10.1021/jm101520v
Homo sapiens MAP kinase signal-integrating kinase 2 IC50 620.0 nM 10.1016/j.ejmech.2022.114232
Homo sapiens MOLM-13 IC50 1.0 nM 10.1021/acs.jnatprod.8b00638
Homo sapiens MOLM-14 IC50 1.0 nM 10.1021/acs.jnatprod.8b00638
Homo sapiens mTORC1 EC50 0.25 nM 10.1021/acs.jmedchem.7b01019
Homo sapiens mTORC1 IC50 10.0 nM 10.1021/acs.jmedchem.7b01019
Homo sapiens mTORC2 IC50 10.0 nM 10.1021/acs.jmedchem.7b01019
Homo sapiens MV4-11 IC50 1.0 nM 10.1021/acs.jnatprod.8b00638
Homo sapiens Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 8.58 nM 10.1021/jm101520v
Homo sapiens Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing beta polypeptide IC50 24.5 nM 10.1021/jm101520v
Homo sapiens Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit alpha IC50 28.1 nM 10.1021/jm101520v
Homo sapiens Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit gamma Activity 3.5 % 10.1021/jm101520v
Homo sapiens PI3-kinase p110-alpha/p85-alpha IC50 4.68 nM 10.1021/jm101520v
Homo sapiens PI3-kinase p110-alpha subunit Activity 0.0 % 10.1021/jm101520v
Homo sapiens PI3-kinase p110-alpha subunit Activity 0.1 % 10.1021/jm101520v
Homo sapiens PI3-kinase p110-alpha subunit Activity 0.25 % 10.1021/jm101520v
Homo sapiens PI3-kinase p110-alpha subunit Activity 0.35 % 10.1021/jm101520v
Homo sapiens PI3-kinase p110-alpha subunit Activity 0.55 % 10.1021/jm101520v
Homo sapiens PI3-kinase p110-alpha subunit Activity 1.0 % 10.1021/jm101520v
Homo sapiens PI3-kinase p110-alpha subunit Activity 1.4 % 10.1021/jm101520v
Homo sapiens PI3-kinase p110-alpha subunit EC50 200.0 nM 10.1021/jm101520v
Homo sapiens PI3-kinase p110-delta/p85-alpha IC50 17.5 nM 10.1021/jm101520v
Homo sapiens PI3-kinase p110-gamma subunit Activity 0.2 % 10.1021/jm101520v
Homo sapiens PI3-kinase p110-gamma subunit IC50 5.67 nM 10.1021/jm101520v
Homo sapiens PI4-kinase alpha subunit IC50 10000.0 nM 10.1021/jm101520v
Homo sapiens PI4-kinase beta subunit Activity 1.7 % 10.1021/jm101520v
Homo sapiens PI4-kinase beta subunit IC50 18.3 nM 10.1021/jm101520v
Homo sapiens RD CC50 40.0 nM 10.1016/j.ejmech.2019.04.048
Homo sapiens Serine-protein kinase ATM EC50 28.0 nM 10.1021/acs.jmedchem.7b01019
Homo sapiens Serine-protein kinase ATM IC50 10.0 nM 10.1016/j.ejmech.2020.112820
Homo sapiens Serine-protein kinase ATM Inhibition nan % 10.1016/j.bmcl.2020.127517
Homo sapiens Serine-protein kinase ATR EC50 35.0 nM 10.1021/acs.jmedchem.7b01019
Homo sapiens Serine-protein kinase ATR IC50 10.0 nM 10.1016/j.ejmech.2020.112820
Homo sapiens Serine-protein kinase ATR Inhibition nan % 10.1016/j.bmcl.2020.127517
Homo sapiens Serine/threonine-protein kinase mTOR Activity 4.6 % 10.1021/jm101520v
Homo sapiens Serine/threonine-protein kinase mTOR IC50 0.25 nM 10.1016/j.bmc.2018.07.047
Homo sapiens Tyrosine-protein kinase YES Potency 27403.8 nM None
Mus musculus Liver T1/2 0.195 hr 10.1021/jm101520v
Mus musculus Mus musculus AUC 850.0 ng.hr.mL-1 10.1021/jm101520v
Mus musculus Mus musculus AUC 4311.0 ng.hr.mL-1 10.1021/jm101520v
Mus musculus Mus musculus CL 19.6 mL.min-1.kg-1 10.1021/jm101520v
Mus musculus Mus musculus Cmax 3561.43 nM 10.1021/jm101520v
Mus musculus Mus musculus Cmax 9176.48 nM 10.1021/jm101520v
Mus musculus Mus musculus F 51.0 % 10.1021/jm101520v
Mus musculus Mus musculus Inhibition 95.0 % 10.1021/jm101520v
Mus musculus Mus musculus T1/2 0.72 hr 10.1021/jm101520v
Mus musculus Mus musculus Tmax 0.25 hr 10.1021/jm101520v
Mus musculus Mus musculus Vdss 1.0 L.kg-1 10.1021/jm101520v
Mus musculus Serine/threonine-protein kinase mTOR EC50 0.25 nM 10.1021/jm101520v
Plasmodium falciparum Plasmodium falciparum IC50 8.0 nM 10.1016/j.bmcl.2016.04.045
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 16.66 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 27.28 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 4.07 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 5.72 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 11.61 % 10.21203/rs.3.rs-23951/v1
Trypanosoma brucei Trypanosoma brucei Activity 0.6 % 10.1016/j.bmc.2016.07.069
Trypanosoma brucei Trypanosoma brucei FC 2.0 None 10.1016/j.bmc.2016.07.069
Trypanosoma brucei Trypanosoma brucei IC50 1000.0 nM 10.1016/j.bmc.2016.07.069
None NON-PROTEIN TARGET Potency 833.3 nM None
None No relevant target Solubility 1.29 ug.mL-1 10.1016/j.ejmech.2019.04.048
None No relevant target Solubility 2980.0 nM 10.1016/j.bmcl.2020.127517
None Unchecked IC50 0.25 nM 10.1016/j.ejmech.2022.114232
None Unchecked IC50 2.1 nM 10.1021/jm101520v
None Unchecked IC50 10.0 nM 10.1016/j.ejmech.2020.112820
None Unchecked Inhibition nan % 10.1016/j.bmcl.2020.127517
None Unchecked Potency 14.8 nM None
None Unchecked Potency 18.7 nM None
None Unchecked Potency 26.4 nM None
None Unchecked Potency 27.0 nM None
None Unchecked Potency 52.6 nM None
None Unchecked Potency 117.7 nM None
None Unchecked Potency 4726.9 nM None
None Unchecked Potency 6619.0 nM None
None Unchecked Potency 26350.6 nM None
None Unchecked Ratio EC50 800.0 None 10.1021/acs.jmedchem.7b01019
None Unchecked Ratio EC50 800.0 None 10.1021/jm101520v

Metabolism Information