iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 844

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CC[C@@H]2[C@H]1[C@H](CN2C(C)=O)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    (2S)-N-[(2S)-1-[(3aR,6S,6aR)-4-acetyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C23H30FN5O4/c1-12(25-3)22(32)27-19(11-30)23(33)28-7-6-20-21(28)17(10-29(20)13(2)31)16-9-26-18-8-14(24)4-5-15(16)18/h4-5,8-9,12,17,19-21,25-26,30H,6-7,10-11H2,1-3H3,(H,27,32)/t12-,17+,19-,20+,21+/m0/s1
  • InChiKey: 
    VNFFJLBYRHLXBO-PTIDVGSXSA-N

External links


45138261

External search

Bibliography (1)

Publication Name
Stephen M. Condon, Matthew G. Laporte, Tetralogic Pharmaceuticals Corp.. . Iap inhibitors None. 63

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 459.23 g/mol
HBA 9
HBD 4
HBA + HBD 13
AlogP -1.09
TPSA 117.77
RB 6
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
WO2010033531 63 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.8207 Murepavadin DB14777
0.7945 Somatoprim DB12777
0.7857 Gramicidin D DB00027
0.7333 Tifuvirtide DB05413
0.7290 Anamorelin DB06645
0.7237 BQ-123 DB12054
0.7123 LTX-315 DB12748
0.7006 Nerofe DB14786
0.6970 Abarelix DB00106
0.6940 Birinapant DB11782
0.6871 Acyline DB11906
0.6867 Oglufanide DB05779
0.6824 Barusiban DB12292
0.6816 Somatostatin DB09099
0.6802 Edratide DB15272