iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 965

Identifiers

  • Canonical SMILES: 
    C[C@H](N)C(=O)N[C@@H](Cc1ccc(cc1)C(N)=O)C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCc2ccccc12)c1ccccc1
  • InChi: 
    InChI=1S/C33H37N5O4/c1-20(34)31(40)37-28(17-21-11-13-24(14-12-21)30(35)39)33(42)38-19-25(22-7-3-2-4-8-22)18-29(38)32(41)36-27-16-15-23-9-5-6-10-26(23)27/h2-14,20,25,27-29H,15-19,34H2,1H3,(H2,35,39)(H,36,41)(H,37,40)/t20-,25-,27+,28-,29-/m0/s1
  • InChiKey: 
    RBKCIKMWWXZCQZ-GYNMRXATSA-N

External links


168317931

External search

Bibliography (1)

Publication Name
Lundorf Mikkel Dybro, Jensen Kim Birkebæk, GLAD Sanne SCHRØDER, Gouliaev Alex Haahr, Anette Holtmann, Michael Anders Godskesen, Nuevolution A/S. . Heterocyclic derivatives as iap binding compounds None. 17

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 8.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 567.28 g/mol
HBA 9
HBD 6
HBA + HBD 15
AlogP 2.31
TPSA 147.62
RB 9
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
WO2009152824 17 XIAP
P98170
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 8.00
Ta Structure Name Drugbank ID
0.7778 D-phenylalanyl-N-benzyl-L-prolinamide DB07143
0.7632 D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide DB07005
0.7544 1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide DB02628
0.7500 D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide DB07133
0.7391 D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide DB07027
0.7328 D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide DB06919
0.7193 N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide DB06942
0.7087 (S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide DB04578
0.7068 RU82197 DB03268
0.6891 (R)-Praziquantel DB11749
0.6891 Praziquantel DB01058
0.6718 Quinaprilat DB14217
0.6667 PPI-1019 DB05832
0.6583 N-({(2S)-1-[(3R)-3-AMINO-4-(2-FLUOROPHENYL)BUTANOYL]PYRROLIDIN-2-YL}METHYL)BENZAMIDE DB07779
0.6518 N-Methylphenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide DB08187