iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1961

Identifiers

  • Canonical SMILES: 
    CN(Cc1cc(Cl)cc(c1O)-c1cc(-c2cc(ccc2Cl)C(F)(F)F)c(C#N)c(=O)[nH]1)C(=O)CCN1CCOCC1
  • IUPAC name: 
    N-[(5-chloro-3-{4-[2-chloro-5-(trifluoromethyl)phenyl]-5-cyano-6-oxo-1,6-dihydropyridin-2-yl}-2-hydroxyphenyl)methyl]-N-methyl-3-(morpholin-4-yl)propanamide
  • InChi: 
    InChI=1S/C28H25Cl2F3N4O4/c1-36(25(38)4-5-37-6-8-41-9-7-37)15-16-10-18(29)12-21(26(16)39)24-13-19(22(14-34)27(40)35-24)20-11-17(28(31,32)33)2-3-23(20)30/h2-3,10-13,39H,4-9,15H2,1H3,(H,35,40)
  • InChiKey: 
    XRIKNQGWIFGWFZ-UHFFFAOYSA-N

External links


44431585
CHEMBL234040

External search

Bibliography (1)

Publication Name
Wendt Michael D., Sun Chaohong, Kunzer Aaron, Sauer Daryl, Sarris Kathy, Hoff Ethan, Yu Liping, Nettesheim David G., Chen Jun, Jin Sha, Comess Kenneth M., Fan Yihong, Anderson Steven N., Isaac Binumol, Olejniczak Edward T., Hajduk Philip J., Rosenberg Saul H., Elmore Steven W.. . Discovery of a novel small molecule binding site of human survivin Bioorganic & Medicinal Chemistry Letters. 23d

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Survivin dimer 7.12 cancer Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 608.12 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 2.73
TPSA 104.30
RB 8
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
10.1016/j.bmcl.2007.03.042 23d BIRC5
O15392
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.12
Ta Structure Name Drugbank ID
0.5616 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE DB08705
0.4599 Tazemetostat DB12887
0.4333 Batefenterol DB12526
0.4326 JPC-3210 DB15609
0.4292 Losmapimod DB12270
0.4222 KX-01 DB06137
0.4213 Talnetant DB06429
0.4204 Vadadustat DB12255
0.4139 Garenoxacin DB06160
0.4135 N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE DB08031
0.4065 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE DB07025
0.4054 Topotecan DB01030
0.4041 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB08358
0.4023 PCI-27483 DB13000
0.4009 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE DB07006