iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 440

Identifiers

  • Canonical SMILES: 
    Cc1ccc(Nc2nccc(n2)-c2ccnc(c2)N2CCN(CCN)CC2)cc1Cl
  • IUPAC name: 
    4-[2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl]-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine
  • InChi: 
    InChI=1S/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)
  • InChiKey: 
    RHOOHUMOHVIXEF-UHFFFAOYSA-N

External links


656967
CHEMBL1161626
571203
WAI
DB03916

External search

Bibliography (1)

Publication Name
Kenny CH, Ding W, Kelleher K, Benard S, Dushin EG, Sutherland AG, Mosyak L, Kriz R, Ellestad G. . Development of a fluorescence polarization assay to screen for inhibitors of the FtsZ/ZipA interaction. Analytical biochemistry. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
ZipA / ftsZ 4.92 bacterial infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 423.19 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 3.85
TPSA 83.20
RB 6
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 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
14656529 1 ZIPA
P77173
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 4.92
Ta Structure Name Drugbank ID
1.0000 4-{2-[4-(2-Aminoethyl)Piperazin-1-Yl]Pyridin-4-Yl}-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine DB03916
0.5652 4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE DB04739
0.5610 Imatinib DB00619
0.5290 Mocetinostat DB11830
0.5165 HM-43239 DB15343
0.5146 E-6005 DB12776
0.5038 Chloropyramine DB08800
0.5031 4-[4-(1-Amino-1-Methylethyl)Phenyl]-5-Chloro-N-[4-(2-Morpholin-4-Ylethyl)Phenyl]Pyrimidin-2-Amine DB02491
0.5029 2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol DB07982
0.5000 Momelotinib DB11763
0.4970 N-[4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]Phenyl]-3-Pyridinecarboxamide DB03878
0.4819 Abemaciclib DB12001
0.4740 TT-301 DB12899
0.4694 Osimertinib DB09330
0.4643 Flumatinib DB11904