iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1389

Identifiers

  • Canonical SMILES: 
    CC[C@H](NC)C(=O)N[C@@H](Cc1cccc(c1)C#N)C(=O)N1C[C@H](C[C@H]1CN1CC[C@@H](C1)c1ccccc1)c1ccccc1
  • IUPAC name: 
    (2S)-N-[(2S)-3-(3-cyanophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)butanamide
  • InChi: 
    InChI=1S/C36H43N5O2/c1-3-33(38-2)35(42)39-34(20-26-11-10-12-27(19-26)22-37)36(43)41-24-31(29-15-8-5-9-16-29)21-32(41)25-40-18-17-30(23-40)28-13-6-4-7-14-28/h4-16,19,30-34,38H,3,17-18,20-21,23-25H2,1-2H3,(H,39,42)/t30-,31-,32-,33-,34-/m0/s1
  • InChiKey: 
    AOGZGXJWHKFYJW-LJADHVKFSA-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. 22

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 577.34 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 4.88
TPSA 88.47
RB 11
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 22 XIAP
P98170
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 8.00
Ta Structure Name Drugbank ID
0.7889 PPI-1019 DB05832
0.7670 NRX-1074 DB11784
0.7474 N-Methylphenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide DB08187
0.7449 (3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione DB04520
0.7444 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE DB07749
0.7368 beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide DB07083
0.7265 1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-CARBONYL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID DB08420
0.7143 Difelikefalin DB11938
0.7041 1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-BUTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) DB08119
0.6990 Ethylaminobenzylmethylcarbonyl Group DB03090
0.6979 (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione DB08761
0.6937 Rotigaptide DB13067
0.6857 D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide DB07133
0.6857 DADLE DB08856
0.6796 D-phenylalanyl-N-benzyl-L-prolinamide DB07143