iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1095

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1cncc(c1)C(=O)c1ccc(F)cc1
  • IUPAC name: 
    (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)pyridin-3-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C28H35FN4O3/c1-18(30-2)27(35)32-25(19-7-4-3-5-8-19)28(36)33-14-6-9-24(33)21-15-22(17-31-16-21)26(34)20-10-12-23(29)13-11-20/h10-13,15-19,24-25,30H,3-9,14H2,1-2H3,(H,32,35)/t18-,24-,25-/m0/s1
  • InChiKey: 
    PLYJYKAWZXEBFC-WDNCENIBSA-N

External links


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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. 2

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 494.27 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 3.29
TPSA 91.40
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 2 XIAP
P98170
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.00
Ta Structure Name Drugbank ID
0.6276 [4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE DB04764
0.6178 TC-6987 DB14854
0.5867 N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide DB07619
0.5864 (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide DB04724
0.5763 Indinavir DB00224
0.5608 Epelsiban DB11934
0.5556 LTX-315 DB12748
0.5402 MK-3577 DB14957
0.5329 RU82197 DB03268
0.5326 Bradanicline DB06090
0.5256 Nicotine DB00184
0.5207 DCFPyL F-18 DB14805
0.5203 D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide DB07133
0.5181 CR665 DB05155
0.5181 Gramicidin D DB00027