iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1418

Identifiers

  • Canonical SMILES: 
    C[C@H](N)c1ccc(o1)C(=O)N1C[C@H](C[C@H]1CN1CC[C@@H](C1)c1ccccc1)c1ccccc1
  • IUPAC name: 
    [5-(1-aminoethyl)furan-2-yl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
  • InChi: 
    InChI=1S/C28H33N3O2/c1-20(29)26-12-13-27(33-26)28(32)31-18-24(22-10-6-3-7-11-22)16-25(31)19-30-15-14-23(17-30)21-8-4-2-5-9-21/h2-13,20,23-25H,14-19,29H2,1H3/t20-,23-,24-,25-/m0/s1
  • InChiKey: 
    KXDVXQIHJJNXFO-VDVKDMFPSA-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. 2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 6.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 443.26 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 3.68
TPSA 62.71
RB 6
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 2 XIAP
P98170
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 6.30
Ta Structure Name Drugbank ID
0.6205 Bradanicline DB06090
0.5407 D-phenylalanyl-N-benzyl-L-prolinamide DB07143
0.5390 D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide DB07005
0.5357 N-({(2S)-1-[(3R)-3-AMINO-4-(2-FLUOROPHENYL)BUTANOYL]PYRROLIDIN-2-YL}METHYL)BENZAMIDE DB07779
0.5260 Mirfentanil DB09175
0.5252 N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide DB06942
0.5252 D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide DB07133
0.5211 D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide DB07027
0.5206 N-[(Furan-2-Yl)Carbonyl]-(S)-Leucyl-(R)-[1-Amino-2(1h-Indol-3-Yl)Ethyl]-Phosphonic Acid DB02046
0.5188 RU82197 DB03268
0.5175 D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide DB06919
0.5000 AGG-523 DB15460
0.4963 Dexetimide DB08997
0.4947 JNJ-27390467 DB06962
0.4946 L-756423 DB02009