iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1261

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1cc(Oc2ccc(F)cc2)ccn1
  • InChi: 
    InChI=1S/C27H35FN4O3/c1-18(29-2)26(33)31-25(19-7-4-3-5-8-19)27(34)32-16-6-9-24(32)23-17-22(14-15-30-23)35-21-12-10-20(28)11-13-21/h10-15,17-19,24-25,29H,3-9,16H2,1-2H3,(H,31,33)/t18-,24-,25-/m0/s1
  • InChiKey: 
    RLZDXFUYFJFSIW-WDNCENIBSA-N

External links


67224576

External search

Bibliography (1)

Publication Name
Mark G. Charest, Christine Hiu-Tung Chen, Zhuoliang Chen, Miao Dai, Feng He, Huangshu Lei, Ly Luu Pham, Sushil Kumar Sharma, Christopher Sean Straub, Run-Ming David Wang, Fan Yang, Leigh Zawel, Novartis Ag, Novartis Pharma Gmbh. . Smac peptidomimetics useful as iap inhibitors None. 4

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 6.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 482.27 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 3.56
TPSA 83.56
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
WO2008016893 4 XIAP
P98170
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.00
Ta Structure Name Drugbank ID
0.5360 Tadalafil DB00820
0.5344 CP-320626 DB03383
0.5309 Saquinavir DB01232
0.5155 Timcodar DB12761
0.5000 1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide DB02628
0.4975 (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One DB02191
0.4953 Metoserpate DB11530
0.4947 Carmegliptin DB12268
0.4928 Odalasvir DB13041
0.4922 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.4900 Telinavir DB12178
0.4860 CR665 DB05155
0.4857 Nemorexant DB15031
0.4847 Virginiamycin S1 DB04805
0.4819 Moexiprilat DB14210