iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 19

Identifiers

  • Canonical SMILES:
    C[C@H](N)C(=O)N[C@@H](Cc1cccc(c1)C(N)=O)C(=O)N1C[C@H]([C@@H]1C(=O)N[C@@H]1CCc2ccccc12)c1ccccc1
  • 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(21-9-3-2-4-10-21)28(37)31(40)35-26-15-14-22-11-5-6-13-24(22)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:
    POWYHOALPVWVMX-BWZPRNMBSA-N

External links


67175585

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. 18

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 1.91
TPSA 147.62
RB 9
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle