iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 10

Identifiers

  • Canonical SMILES:
    CN[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CC[C@@H]2[C@H]1[C@H](CN2c1ncccn1)c1c[nH]c2cc(F)ccc12
  • IUPAC name:
    (2S)-N-[(2S,3R)-1-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
  • InChi:
    InChI=1S/C26H32FN7O3/c1-14(28-3)24(36)32-22(15(2)35)25(37)33-10-7-21-23(33)19(13-34(21)26-29-8-4-9-30-26)18-12-31-20-11-16(27)5-6-17(18)20/h4-6,8-9,11-12,14-15,19,21-23,28,31,35H,7,10,13H2,1-3H3,(H,32,36)/t14-,15+,19+,21+,22-,23+/m0/s1
  • InChiKey:
    BSULVKBAPZHEJF-ZKQQCHMPSA-N

External links


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External search

Bibliography (1)

Publication Name
Stephen M. Condon, Matthew G. Laporte, Tetralogic Pharmaceuticals Corp.. . Iap inhibitors None. 82

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 7.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 509.26 g/mol
HBA 10
HBD 4
HBA + HBD 14
AlogP 0.74
TPSA 126.48
RB 7
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle