iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1346

Identifiers

  • Canonical SMILES: 
    C[C@H](N)C(=O)N[C@@H](Cc1cccc(c1)C(N)=O)C(=O)N1C[C@H]([C@@H]1c1ccccc1)C(=O)N[C@H]1CCc2ccccc12
  • IUPAC name: 
    1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-carbamoylphenyl)propanoyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-phenylazetidine-3-carboxamide
  • InChi: 
    InChI=1S/C32H35N5O4/c1-19(33)30(39)36-27(17-20-8-7-12-23(16-20)29(34)38)32(41)37-18-25(28(37)22-10-3-2-4-11-22)31(40)35-26-15-14-21-9-5-6-13-24(21)26/h2-13,16,19,25-28H,14-15,17-18,33H2,1H3,(H2,34,38)(H,35,40)(H,36,39)/t19-,25+,26-,27-,28-/m0/s1
  • InChiKey: 
    KIZPRSYGYKLCEQ-FZHCFFITSA-N

External links


168317990

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. 24

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 553.27 g/mol
HBA 9
HBD 6
HBA + HBD 15
AlogP 2.00
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 24 XIAP
P98170
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 8.00
Ta Structure Name Drugbank ID
0.6639 D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide DB07133
0.6596 RU82197 DB03268
0.6496 Quinaprilat DB14217
0.6471 (S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide DB04578
0.6446 D-phenylalanyl-N-benzyl-L-prolinamide DB07143
0.6434 (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide DB04724
0.6277 Palonosetron DB00377
0.6212 Semagacestat DB12463
0.6172 D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide DB07027
0.6172 1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide DB02628
0.6144 RU85053 DB03712
0.6124 D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide DB07005
0.6124 (R)-Praziquantel DB11749
0.6124 Praziquantel DB01058
0.6103 Tiropramide DB13091