iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2002

Identifiers

  • Canonical SMILES: 
    COc1ccccc1-c1noc(C)c1C(=O)N1CCN(CC1)c1ccc(cc1Cl)N(=O)=O
  • IUPAC name: 
    1-(2-chloro-4-nitrophenyl)-4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazine
  • InChi: 
    InChI=1S/C22H21ClN4O5/c1-14-20(21(24-32-14)16-5-3-4-6-19(16)31-2)22(28)26-11-9-25(10-12-26)18-8-7-15(27(29)30)13-17(18)23/h3-8,13H,9-12H2,1-2H3
  • InChiKey: 
    OQYUKAFYGKRXTK-UHFFFAOYSA-N

External links


53361971
LGH

External search

Bibliography (1)

Publication Name
Gerritz S. W., Cianci C., Kim S., Pearce B. C., Deminie C., Discotto L., McAuliffe B., Minassian B. F., Shi S., Zhu S., Zhai W., Pendri A., Li G., Poss M. A., Edavettal S., McDonnell P. A., Lewis H. A., Maskos K., Mortl M., Kiefersauer R., Steinbacher S., Baldwin E. T., Metzler W., Bryson J., Healy M. D., Philip T., Zoeckler M., Schartman R., Sinz M., Leyva-Grado V. H., Hoffmann H.-H., Langley D. R., Meanwell N. A., Krystal M.. . Inhibition of influenza virus replication via small molecules that induce the formation of higher-order nucleoprotein oligomers Proceedings of the National Academy of Sciences. 3

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 4 0 0

Targets

PPI family Best activity Diseases MMoA
Influenza NP 7.40 influenza Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 456.12 g/mol
HBA 9
HBD 0
HBA + HBD 9
AlogP 3.99
TPSA 104.63
RB 5
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 1 4 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1073/pnas.1107906108 3 Q1K9H2
Q1K9H2
Cellular assay Antiviral H1N1 A/WSN/33 MDBK pEC50 (half maximal effective concentration, -log10) 7.40
10.1073/pnas.1107906108 3 Q1K9H2
Q1K9H2
Cellular assay Antiviral H1N1 A/Solomon Islands/3/2006 MDBK pEC50 (half maximal effective concentration, -log10) 6.18
10.1073/pnas.1107906108 3 Q1K9H2
Q1K9H2
Cellular assay Antiviral H3N2 A/Brisbane/10/2007 MDBK pEC50 (half maximal effective concentration, -log10) 5.14
10.1073/pnas.1107906108 3 Q1K9H2
Q1K9H2
Cellular assay Antiviral H5N1 A/Gull_PA/4175/83 MDBK pEC50 (half maximal effective concentration, -log10) 7.15
10.1073/pnas.1107906108 3 Q1K9H2
Q1K9H2
Biochemical assay H1N1 A/WSN polymerase pIC50 (half maximal inhibitory concentration, -log10) 6.77
Ta Structure Name Drugbank ID
0.5263 Cloxacillin DB01147
0.5221 Dicloxacillin DB00485
0.5188 Oxacillin DB00713
0.5078 Flucloxacillin DB00301
0.4726 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.4492 Leflunomide DB01097
0.4360 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide DB06961
0.4190 Basmisanil DB11877
0.4189 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol DB07601
0.4048 AUY922 DB11881
0.3971 Cilofexor DB15168
0.3843 PX-102 DB15416
0.3719 Valdecoxib DB00580
0.3704 Parecoxib DB08439
0.3694 N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE DB06956