iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 361

Identifiers

  • Canonical SMILES: 
    C[C@@H](N)c1ccc(o1)C(=O)N1C[C@H](C[C@H]1C(=O)N1CC[C@@H](C1)c1ccccc1)c1ccccc1
  • IUPAC name: 
    [(2S,4R)-1-[5-(1-aminoethyl)furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
  • InChi: 
    InChI=1S/C28H31N3O3/c1-19(29)25-12-13-26(34-25)28(33)31-18-23(21-10-6-3-7-11-21)16-24(31)27(32)30-15-14-22(17-30)20-8-4-2-5-9-20/h2-13,19,22-24H,14-18,29H2,1H3/t19-,22+,23+,24+/m1/s1
  • InChiKey: 
    VZKONPNTCDVHPC-DLTYFMDKSA-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. 5

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 457.24 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 2.93
TPSA 79.78
RB 5
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 5 XIAP
P98170
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 8.00
Ta Structure Name Drugbank ID
0.5954 Bradanicline DB06090
0.5580 D-phenylalanyl-N-benzyl-L-prolinamide DB07143
0.5556 D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide DB07005
0.5448 D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide DB06919
0.5422 N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide DB06942
0.5422 D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide DB07133
0.5408 N-[(Furan-2-Yl)Carbonyl]-(S)-Leucyl-(R)-[1-Amino-2(1h-Indol-3-Yl)Ethyl]-Phosphonic Acid DB02046
0.5379 D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide DB07027
0.5337 RU82197 DB03268
0.5253 AGG-523 DB15460
0.5206 N-({(2S)-1-[(3R)-3-AMINO-4-(2-FLUOROPHENYL)BUTANOYL]PYRROLIDIN-2-YL}METHYL)BENZAMIDE DB07779
0.5175 Furoyl-Leucine DB02215
0.5110 beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide DB07083
0.5106 (3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione DB04520
0.5080 L-756423 DB02009