iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 845

Identifiers

  • Canonical SMILES: 
    CNC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H](Cc1cccc(c1)C#N)NC(=O)[C@H](C)N)c1ccccc1)c1ccccc1
  • InChi: 
    InChI=1S/C36H40N6O4/c1-23(38)33(43)40-30(17-24-10-9-11-25(16-24)20-37)35(45)42-22-29(27-14-7-4-8-15-27)19-32(42)36(46)41-21-28(18-31(41)34(44)39-2)26-12-5-3-6-13-26/h3-16,23,28-32H,17-19,21-22,38H2,1-2H3,(H,39,44)(H,40,43)/t23-,28-,29-,30-,31-,32-/m0/s1
  • InChiKey: 
    TUIZWSRUJKHISI-HUZZHFCNSA-N

External links


67175528

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. 20

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 620.31 g/mol
HBA 10
HBD 4
HBA + HBD 14
AlogP 2.28
TPSA 148.63
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 20 XIAP
P98170
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 8.00
Ta Structure Name Drugbank ID
0.7826 PPI-1019 DB05832
0.7788 NRX-1074 DB11784
0.7604 N-Methylphenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide DB08187
0.7576 (3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione DB04520
0.7500 beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide DB07083
0.7391 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE DB07749
0.7373 1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-CARBONYL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID DB08420
0.7103 Difelikefalin DB11938
0.7054 Rotigaptide DB13067
0.7048 Apstatin DB04092
0.7000 1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-BUTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) DB08119
0.6981 D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide DB07133
0.6952 Ethylaminobenzylmethylcarbonyl Group DB03090
0.6923 D-phenylalanyl-N-benzyl-L-prolinamide DB07143
0.6903 BIO-11006 DB14886