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None

AlkaPlorer ID: AK324791

Synonym: None

IUPAC Name: 1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide

Structure

SMILES: CC1=CC2=C(C(=N)O)C=CC=C2N1C1=NC2=C(COCC2)C(=NCC2=CC=CC=C2)N1

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InChI: InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)

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InChIKey: RDALZZCKQFLGJP-UHFFFAOYSA-N

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Reference

PubChem CID: 73051434

NPASS: NPC489319

Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 413.48100000000017

TPSA？: 99.28

MolLogP？: 3.7189900000000025

Number of H-Donors: 3

Number of H-Acceptors: 5

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Chlorocebus sabaeus Vero C1008 AUC cytotoxicity 169.1 None 10.1038/s41586-020-2286-9
Chlorocebus sabaeus Vero C1008 pCC50 14.01 None 10.1038/s41586-020-2286-9
Homo sapiens A549 Drug uptake nan None 10.1021/acs.jmedchem.5b01346
Homo sapiens A549 IC50 680.0 nM 10.1021/acs.jmedchem.5b01346
Homo sapiens A549 IC50 1300.0 nM 10.1016/j.bmc.2018.12.036
Homo sapiens A549 IC50 1700.0 nM 10.1016/j.bmc.2021.116114
Homo sapiens A549 TGI nan None 10.1021/acs.jmedchem.5b01346
Homo sapiens DNA-dependent protein kinase IC50 500.0 nM 10.1021/acs.jmedchem.5b01346
Homo sapiens DNA-dependent protein kinase Inhibition nan % 10.1021/acs.jmedchem.5b01346
Homo sapiens HCT-116 Activity nan None 10.1016/j.ejmech.2020.113148
Homo sapiens HeLa Activity nan None 10.1016/j.ejmech.2020.113148
Homo sapiens HepG2 IC50 relative 400.0 nM 10.6019/EOS300108
Homo sapiens Histone deacetylase 6 Inhibition -9.03 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition -6.72 % 10.6019/CHEMBL4808148
Homo sapiens MIA PaCa-2 EC50 146.0 nM 10.1021/acs.jmedchem.9b00144
Homo sapiens RPMI-8226 Activity nan None 10.1016/j.ejmech.2020.113148
Homo sapiens RPMI-8226 IC50 800.0 nM 10.1016/j.bmc.2021.116114
Homo sapiens Transitional endoplasmic reticulum ATPase Activity 19.0 % 10.1021/acs.jmedchem.9b00144
Homo sapiens Transitional endoplasmic reticulum ATPase Activity 60.0 % 10.1021/acs.jmedchem.9b00144
Homo sapiens Transitional endoplasmic reticulum ATPase Activity nan None 10.1021/acs.jmedchem.9b00144
Homo sapiens Transitional endoplasmic reticulum ATPase IC50 11.0 nM 10.1016/j.ejmech.2021.113446
Homo sapiens Transitional endoplasmic reticulum ATPase IC50 11.0 nM 10.1021/acs.jmedchem.5b01346
Homo sapiens Transitional endoplasmic reticulum ATPase IC50 27.0 nM 10.1016/j.bmc.2018.12.036
Homo sapiens Transitional endoplasmic reticulum ATPase IC50 44.0 nM 10.1016/j.bmc.2021.116114
Homo sapiens Transitional endoplasmic reticulum ATPase IC50 490.0 nM 10.1021/acs.jmedchem.5b01346
Homo sapiens Transitional endoplasmic reticulum ATPase IC50 680.0 nM 10.1021/acs.jmedchem.5b01346
Homo sapiens Transitional endoplasmic reticulum ATPase IC50 1030.0 nM 10.1021/acs.jmedchem.5b01346
Homo sapiens Transitional endoplasmic reticulum ATPase Inhibition -38.9 % 10.1021/acs.jmedchem.5b01346
Homo sapiens Transitional endoplasmic reticulum ATPase Inhibition 96.5 % 10.1021/acs.jmedchem.5b01346
Homo sapiens Transitional endoplasmic reticulum ATPase Inhibition nan % 10.1021/acs.jmedchem.9b00144
Homo sapiens Transitional endoplasmic reticulum ATPase Inhibition nan % 10.1021/acs.jnatprod.6b00960
Homo sapiens Transitional endoplasmic reticulum ATPase Ki 26.1 nM 10.1021/acs.jmedchem.9b00144
Mus musculus Hepatocyte T1/2 2.867 hr 10.1021/acs.jmedchem.5b01346
Mus musculus Mus musculus AUC 3464.96 ng.hr.mL-1 10.1021/acs.jmedchem.5b01346
Mus musculus Mus musculus AUC 3481.5 ng.hr.mL-1 10.1021/acs.jmedchem.5b01346
Mus musculus Mus musculus AUC 11945.44 ng.hr.mL-1 10.1021/acs.jmedchem.5b01346
Mus musculus Mus musculus AUC 11966.11 ng.hr.mL-1 10.1021/acs.jmedchem.5b01346
Mus musculus Mus musculus C0 25.7 uM 10.1021/acs.jmedchem.5b01346
Mus musculus Mus musculus CL 5.9 mL.min-1.kg-1 10.1021/acs.jmedchem.5b01346
Mus musculus Mus musculus Cmax 7950.0 nM 10.1021/acs.jmedchem.5b01346
Mus musculus Mus musculus F 41.0 % 10.1021/acs.jmedchem.5b01346
Mus musculus Mus musculus Inhibition nan % 10.1021/acs.jmedchem.5b01346
Mus musculus Mus musculus MRT 1.17 hr 10.1021/acs.jmedchem.5b01346
Mus musculus Mus musculus MRT 3.05 hr 10.1021/acs.jmedchem.5b01346
Mus musculus Mus musculus T1/2 2.56 hr 10.1021/acs.jmedchem.5b01346
Mus musculus Mus musculus T1/2 2.83 hr 10.1021/acs.jmedchem.5b01346
Mus musculus Mus musculus Tmax 0.5 hr 10.1021/acs.jmedchem.5b01346
Mus musculus Mus musculus Vdss 0.418 L.kg-1 10.1021/acs.jmedchem.5b01346
Mus musculus Plasma Drug uptake nan None 10.1021/acs.jmedchem.5b01346
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition -35.94 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 15.67 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 AUC 280.1 None 10.1038/s41586-020-2286-9
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 4897.79 nM 10.1038/s41586-020-2286-9
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.25 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.23 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 6.99 % 10.21203/rs.3.rs-23951/v1
None ADMET AUC Ratio 0.604 None 10.1038/s41586-020-2286-9
None ADMET CL 0.0386 mL.min-1.kg-1 10.1016/j.bmc.2018.12.036
None ADMET CL 0.0484 mL.min-1.kg-1 10.1016/j.bmc.2018.12.036
None ADMET CL 0.0547 mL.min-1.kg-1 10.1016/j.bmc.2018.12.036
None ADMET CL 0.1274 mL.min-1.kg-1 10.1016/j.bmc.2018.12.036
None ADMET CL 0.1465 mL.min-1.kg-1 10.1016/j.bmc.2018.12.036
None ADMET Papp 52.4 ucm/s 10.1021/acs.jmedchem.5b01346
None ADMET Ratio 0.7 None 10.1021/acs.jmedchem.5b01346
None ADMET T1/2 0.245 hr 10.1016/j.bmc.2018.12.036
None ADMET T1/2 0.2833 hr 10.1016/j.bmc.2018.12.036
None ADMET T1/2 0.43 hr 10.1016/j.bmc.2018.12.036
None ADMET T1/2 0.6083 hr 10.1016/j.bmc.2018.12.036
None ADMET T1/2 1.7 hr 10.1021/acs.jmedchem.5b01346
None ADMET T1/2 2.357 hr 10.1016/j.bmc.2018.12.036
None NON-PROTEIN TARGET TGI nan None 10.1021/acs.jmedchem.5b01346
None No relevant target Solubility 32.0 ug.mL-1 10.1021/acs.jmedchem.5b01346
None Unchecked Activity 11.0 % 10.1021/acs.jmedchem.9b00144
None Unchecked IC50 15.0 nM 10.1016/j.ejmech.2021.113446
None Unchecked Ratio IC50 60.0 None 10.1021/acs.jmedchem.5b01346
None Unchecked Selectivity ratio 72.0 None 10.1016/j.ejmech.2020.113148

Metabolism Information