iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 820

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CC[C@@H]2[C@H]1[C@H](CN2c1ncccn1)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    (2S)-N-[(2S)-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-oxopropan-2-yl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C25H30FN7O3/c1-14(27-2)23(35)31-20(13-34)24(36)32-9-6-21-22(32)18(12-33(21)25-28-7-3-8-29-25)17-11-30-19-10-15(26)4-5-16(17)19/h3-5,7-8,10-11,14,18,20-22,27,30,34H,6,9,12-13H2,1-2H3,(H,31,35)/t14-,18+,20-,21+,22+/m0/s1
  • InChiKey: 
    CVSVGNNDLKTBFQ-JGSCJUMNSA-N

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Bibliography (1)

Publication Name
Stephen M. Condon, Matthew G. Laporte, Tetralogic Pharmaceuticals Corp.. . Iap inhibitors None. 80

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 495.24 g/mol
HBA 10
HBD 4
HBA + HBD 14
AlogP 0.33
TPSA 126.48
RB 7
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 80 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.7212 Murepavadin DB14777
0.6988 Somatoprim DB12777
0.6875 Gramicidin D DB00027
0.6667 Birinapant DB11782
0.6630 Tifuvirtide DB05413
0.6522 Nerofe DB14786
0.6491 BQ-123 DB12054
0.6457 Anamorelin DB06645
0.6349 Edratide DB15272
0.6265 LTX-315 DB12748
0.6250 Oglufanide DB05779
0.6238 Bremelanotide DB11653
0.6216 Abarelix DB00106
0.6190 Barusiban DB12292
0.6178 Octreotide DB00104