iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1248

Identifiers

  • Canonical SMILES: 
    C[C@H](N)C(=O)N[C@H](Cc1cccc(c1)C#N)C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCc2ccccc12)c1ccccc1
  • IUPAC name: 
    (2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-cyanophenyl)propanoyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide
  • InChi: 
    InChI=1S/C33H35N5O3/c1-21(35)31(39)37-29(17-22-8-7-9-23(16-22)19-34)33(41)38-20-26(24-10-3-2-4-11-24)18-30(38)32(40)36-28-15-14-25-12-5-6-13-27(25)28/h2-13,16,21,26,28-30H,14-15,17-18,20,35H2,1H3,(H,36,40)(H,37,39)/t21-,26-,28+,29+,30-/m0/s1
  • InChiKey: 
    BEBNOVGRQNMVKD-VTXYRMPVSA-N

External links


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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. 19

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 549.27 g/mol
HBA 8
HBD 4
HBA + HBD 12
AlogP 3.32
TPSA 128.32
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
WO2009152824 19 XIAP
P98170
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 8.00
Ta Structure Name Drugbank ID
0.7478 D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide DB07133
0.7434 D-phenylalanyl-N-benzyl-L-prolinamide DB07143
0.7227 1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide DB02628
0.7083 D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide DB07027
0.7025 D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide DB07005
0.6970 Quinaprilat DB14217
0.6947 (S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide DB04578
0.6885 D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide DB06919
0.6748 (R)-Praziquantel DB11749
0.6748 Praziquantel DB01058
0.6612 N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide DB06942
0.6480 NRX-1074 DB11784
0.6454 RU82197 DB03268
0.6434 Semagacestat DB12463
0.6389 Quinapril DB00881