iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1969

Identifiers

  • Canonical SMILES: 
    CCCCCN1CCC(CC1)C(=O)N(C)Cc1cc(Cl)cc(c1O)-c1cc(-c2cc(ccc2Cl)C(F)(F)F)c(C#N)c(=O)[nH]1
  • 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-1-pentylpiperidine-4-carboxamide
  • InChi: 
    InChI=1S/C32H33Cl2F3N4O3/c1-3-4-5-10-41-11-8-19(9-12-41)31(44)40(2)18-20-13-22(33)15-25(29(20)42)28-16-23(26(17-38)30(43)39-28)24-14-21(32(35,36)37)6-7-27(24)34/h6-7,13-16,19,42H,3-5,8-12,18H2,1-2H3,(H,39,43)
  • InChiKey: 
    VXJHBGJLIFZTRS-UHFFFAOYSA-N

External links


44431603
CHEMBL396856

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. 26b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Survivin dimer 6.66 cancer Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 648.19 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 4.27
TPSA 95.07
RB 10
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 26b BIRC5
O15392
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 6.66
Ta Structure Name Drugbank ID
0.5787 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE DB08705
0.4604 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE DB07025
0.4481 Losmapimod DB12270
0.4413 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE DB07075
0.4381 JPC-3210 DB15609
0.4333 Talnetant DB06429
0.4267 CPI-1205 DB14581
0.4226 Tazemetostat DB12887
0.4125 Garenoxacin DB06160
0.4103 (5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZOL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL DB07213
0.4089 Topotecan DB01030
0.4059 Batefenterol DB12526
0.4053 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE DB07006
0.4042 Milrinone DB00235
0.4034 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid DB07189