iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1966

Identifiers

  • Canonical SMILES: 
    CCCC(=O)N1CCC(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: 
    1-butanoyl-N-[(5-chloro-3-{4-[2-chloro-5-(trifluoromethyl)phenyl]-5-cyano-6-oxo-1,6-dihydropyridin-2-yl}-2-hydroxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
  • InChi: 
    InChI=1S/C31H29Cl2F3N4O4/c1-3-4-27(41)40-9-7-17(8-10-40)30(44)39(2)16-18-11-20(32)13-23(28(18)42)26-14-21(24(15-37)29(43)38-26)22-12-19(31(34,35)36)5-6-25(22)33/h5-6,11-14,17,42H,3-4,7-10,16H2,1-2H3,(H,38,43)
  • InChiKey: 
    WGLORHLIIYUIIF-UHFFFAOYSA-N

External links


16747688
CHEMBL272921

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. 25b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Survivin dimer 7.22 cancer Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 648.15 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 4.45
TPSA 110.94
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 25b BIRC5
O15392
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.22
Ta Structure Name Drugbank ID
0.5729 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE DB08705
0.4576 Losmapimod DB12270
0.4559 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE DB07025
0.4372 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE DB07075
0.4360 Talnetant DB06429
0.4353 CPI-1205 DB14581
0.4340 JPC-3210 DB15609
0.4208 Garenoxacin DB06160
0.4191 Tazemetostat DB12887
0.4141 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE DB07006
0.4118 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid DB07189
0.4091 3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-C]CARBAZOL-6(1H)-YL)PROPANOIC ACID DB07265
0.4091 N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE DB08031
0.4068 (5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZOL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL DB07213
0.4061 Topotecan DB01030