iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1963

Identifiers

  • Canonical SMILES: 
    CN(Cc1cc(Cl)cc(c1O)-c1cc(-c2cc(ccc2Cl)C(F)(F)F)c(C#N)c(=O)[nH]1)C(=O)C1CCN(CC1)C(=O)OC(C)(C)C
  • IUPAC name: 
    tert-butyl 4-{[(5-chloro-3-{4-[2-chloro-5-(trifluoromethyl)phenyl]-5-cyano-6-oxo-1,6-dihydropyridin-2-yl}-2-hydroxyphenyl)methyl](methyl)carbamoyl}piperidine-1-carboxylate
  • InChi: 
    InChI=1S/C32H31Cl2F3N4O5/c1-31(2,3)46-30(45)41-9-7-17(8-10-41)29(44)40(4)16-18-11-20(33)13-23(27(18)42)26-14-21(24(15-38)28(43)39-26)22-12-19(32(35,36)37)5-6-25(22)34/h5-6,11-14,17,42H,7-10,16H2,1-4H3,(H,39,43)
  • InChiKey: 
    ARNVETFRRGWWOB-UHFFFAOYSA-N

External links


44431592
CHEMBL394046

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. 23f

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Survivin dimer 6.59 cancer Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 678.16 g/mol
HBA 9
HBD 2
HBA + HBD 11
AlogP 4.98
TPSA 120.17
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 23f BIRC5
O15392
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 6.59
Ta Structure Name Drugbank ID
0.5377 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE DB08705
0.4375 Losmapimod DB12270
0.4357 CPI-1205 DB14581
0.4352 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE DB07025
0.4332 Garenoxacin DB06160
0.4245 Batefenterol DB12526
0.4214 Topotecan DB01030
0.4213 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE DB07006
0.4200 Tazemetostat DB12887
0.4185 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE DB07075
0.4170 Talnetant DB06429
0.4169 Irinotecan DB00762
0.4152 JPC-3210 DB15609
0.4130 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid DB07189
0.4105 3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-C]CARBAZOL-6(1H)-YL)PROPANOIC ACID DB07265