iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 71

Identifiers

  • Canonical SMILES: 
    C[C@@H](N)[C@H]1CCC[C@H](N1)C(=O)N1C[C@H](C[C@H]1C(=O)N1CC[C@@H](C1)c1ccccc1)c1ccccc1
  • IUPAC name: 
    [(6R)-6-(1-aminoethyl)piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone
  • InChi: 
    InChI=1S/C29H38N4O2/c1-20(30)25-13-8-14-26(31-25)28(34)33-19-24(22-11-6-3-7-12-22)17-27(33)29(35)32-16-15-23(18-32)21-9-4-2-5-10-21/h2-7,9-12,20,23-27,31H,8,13-19,30H2,1H3/t20-,23+,24+,25-,26+,27+/m1/s1
  • InChiKey: 
    QGKIOJRTXDLQKU-DLVVYKNMSA-N

External links


44599020

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. 7

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 5.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 474.30 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 2.81
TPSA 78.67
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 7 XIAP
P98170
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.30
Ta Structure Name Drugbank ID
0.8706 N-Methylphenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide DB08187
0.8333 PPI-1019 DB05832
0.7954 beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide DB07083
0.7857 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE DB07749
0.7857 NRX-1074 DB11784
0.7826 (3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione DB04520
0.7653 Difelikefalin DB11938
0.7391 1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-BUTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) DB08119
0.7317 Lisdexamfetamine DB01255
0.7292 D-phenylalanyl-N-benzyl-L-prolinamide DB07143
0.7248 Tert-butyl N-[(2S,5R)-6-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate DB04353
0.7245 Apstatin DB04092
0.7216 Lisinopril DB00722
0.7143 Ethylaminobenzylmethylcarbonyl Group DB03090
0.7143 Skf 107457 DB04191