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AlkaPlorer ID: AK135905

Synonym: None

IUPAC Name: 4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine

Structure

SMILES: CN1CCC(C2=CC(C3=CC=NC=C3)=C(C3=CC=C(F)C=C3)N2)CC1

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InChI: InChI=1S/C21H22FN3/c1-25-12-8-16(9-13-25)20-14-19(15-6-10-23-11-7-15)21(24-20)17-2-4-18(22)5-3-17/h2-7,10-11,14,16,24H,8-9,12-13H2,1H3

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InChIKey: RBWNFHXBUDPAIO-UHFFFAOYSA-N

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Properties Information

Molecule Weight: 335.4260000000001

TPSA？: 31.92

MolLogP？: 4.692000000000004

Number of H-Donors: 1

Number of H-Acceptors: 2

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii Acinetobacter baumannii Inhibition 12.09 % 10.6019/CHEMBL4513149
Candida albicans Candida albicans Inhibition 0.45 % 10.6019/CHEMBL4513149
Cryptococcus neoformans Cryptococcus neoformans Inhibition 8.69 % 10.6019/CHEMBL4513149
Eimeria acervulina Eimeria acervulina Activity 80.0 % 10.1016/j.bmcl.2005.04.060
Eimeria tenella cGMP-dependent protein kinase IC50 0.7 nM 10.1016/j.bmcl.2005.04.060
Eimeria tenella cGMP-dependent protein kinase IC50 1.0 nM 10.1021/np049591n
Eimeria tenella Eimeria tenella Activity 80.0 % 10.1016/j.bmcl.2005.04.060
Escherichia coli Escherichia coli Inhibition -2.15 % 10.6019/CHEMBL4513149
Homo sapiens Ferrochelatase, mitochondrial Inhibition nan % 10.6019/CHEMBL3987221
Homo sapiens HepG2 IC50 relative 9200.0 nM 10.6019/EOS300108
Homo sapiens Porphobilinogen deaminase Inhibition nan % 10.6019/CHEMBL3987221
Klebsiella pneumoniae Klebsiella pneumoniae Inhibition 5.43 % 10.6019/CHEMBL4513149
Naegleria gruberi Naegleria gruberi Inhibition 0.0 % 10.6019/CHEMBL4513101
Plasmodium berghei Plasmodium berghei Activity 50.0 % 10.1128/aac.00420-10
Plasmodium berghei Plasmodium berghei Activity nan None 10.1128/aac.00420-10
Plasmodium berghei Plasmodium berghei FC 1000.0 None 10.1128/aac.00420-10
Plasmodium berghei Plasmodium berghei INH 1.0 uM 10.1128/aac.00420-10
Plasmodium berghei Plasmodium berghei Inhibition 90.0 % 10.1016/j.bmcl.2013.01.010
Plasmodium berghei Plasmodium berghei Inhibition nan % 10.1128/aac.00420-10
Plasmodium falciparum CGMP-dependent protein kinase IC50 6.0 nM 10.1016/j.bmcl.2018.08.028
Plasmodium falciparum CGMP-dependent protein kinase IC50 8.0 nM 10.1016/j.bmcl.2012.09.044
Plasmodium falciparum Plasmodium falciparum EC50 450.0 nM 10.1016/j.bmcl.2018.08.028
Plasmodium falciparum Plasmodium falciparum IC50 490.0 nM 10.1021/acs.jmedchem.8b00329
Plasmodium falciparum Plasmodium falciparum IC50 1300.0 nM 10.1021/acs.jmedchem.8b00329
Plasmodium yoelii Plasmodium yoelii Activity nan None 10.1128/aac.00420-10
Plasmodium yoelii Plasmodium yoelii FC 1000.0 None 10.1128/aac.00420-10
Plasmodium yoelii Plasmodium yoelii TIME 127.92 hr 10.1128/aac.00420-10
Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition 4.09 % 10.6019/CHEMBL4513149
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 9.51 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.11 % 10.6019/CHEMBL4495565
Staphylococcus aureus Staphylococcus aureus Inhibition -0.65 % 10.6019/CHEMBL4513149
Toxoplasma gondii Toxoplasma gondii IC50 210.0 nM 10.1021/np0505418
Toxoplasma gondii Toxoplasma gondii IC50 1210.0 nM 10.6019/CHEMBL3832761
Toxoplasma gondii Toxoplasma gondii IC50 210000.0 nM 10.1021/np049591n
Toxoplasma gondii Toxoplasma gondii Inhibition 97.86 uM 10.6019/CHEMBL3832761
Toxoplasma gondii Toxoplasma gondii Inhibition 99.3 % 10.6019/CHEMBL3832761
Toxoplasma gondii Toxoplasma gondii Inhibition 100.0 % 10.6019/CHEMBL3832761
Toxoplasma gondii Toxoplasma gondii Inhibition 100.0 uM 10.6019/CHEMBL3832761
None NON-PROTEIN TARGET CC50 50000.0 nM 10.6019/CHEMBL3832761
None Unchecked IC50 1.0 nM 10.1021/np0505418
None Unchecked IC50 3.5 nM 10.1021/acs.jmedchem.8b00329

Metabolism Information