iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2003

Identifiers

  • Canonical SMILES: 
    Cc1onc(c1C(=O)N1CCN(CC1)c1ccc(cc1Cl)N(=O)=O)-c1cccnc1Cl
  • IUPAC name: 
    1-(2-chloro-4-nitrophenyl)-4-[3-(2-chloropyridin-3-yl)-5-methyl-1,2-oxazole-4-carbonyl]piperazine
  • InChi: 
    InChI=1S/C20H17Cl2N5O4/c1-12-17(18(24-31-12)14-3-2-6-23-19(14)22)20(28)26-9-7-25(8-10-26)16-5-4-13(27(29)30)11-15(16)21/h2-6,11H,7-10H2,1H3
  • InChiKey: 
    OVZFTYKFOMVVNQ-UHFFFAOYSA-N

External links


56949213
0MM

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. 4

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 3 0 0

Targets

PPI family Best activity Diseases MMoA
Influenza NP 7.15 influenza Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 461.07 g/mol
HBA 9
HBD 0
HBA + HBD 9
AlogP 3.76
TPSA 108.29
RB 4
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 3 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1073/pnas.1107906108 4 Q1K9H2
Q1K9H2
Cellular assay Antiviral H1N1 A/WSN/33 MDBK pEC50 (half maximal effective concentration, -log10) 7.15
10.1073/pnas.1107906108 4 Q1K9H2
Q1K9H2
Cellular assay Antiviral H1N1 A/Solomon Islands/3/2006 MDBK pEC50 (half maximal effective concentration, -log10) 5.46
10.1073/pnas.1107906108 4 Q1K9H2
Q1K9H2
Cellular assay Antiviral H5N1 A/Gull_PA/4175/83 MDBK pEC50 (half maximal effective concentration, -log10) 6.96
10.1073/pnas.1107906108 4 Q1K9H2
Q1K9H2
Biochemical assay H1N1 A/WSN polymerase pIC50 (half maximal inhibitory concentration, -log10) 6.59
Ta Structure Name Drugbank ID
0.5415 Cloxacillin DB01147
0.5372 Dicloxacillin DB00485
0.5229 Flucloxacillin DB00301
0.4862 Oxacillin DB00713
0.4129 Leflunomide DB01097
0.3986 Cilofexor DB15168
0.3985 Basmisanil DB11877
0.3891 N-[4-(2-CHLOROPHENYL)-1,3-DIOXO-1,2,3,6-TETRAHYDROPYRROLO[3,4-C]CARBAZOL-9-YL]FORMAMIDE DB07226
0.3870 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE DB06964
0.3829 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide DB06961
0.3776 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE DB07202
0.3640 LY-3039478 DB12050
0.3595 4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione DB07257
0.3593 AUY922 DB11881
0.3525 Alobresib DB14970