iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1044

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CC[C@@H]2[C@H]1[C@H](CN2Cc1nccn1C)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-[(1-methylimidazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C31H42FN7O2/c1-19(33-2)30(40)36-28(20-7-5-4-6-8-20)31(41)39-13-11-26-29(39)24(17-38(26)18-27-34-12-14-37(27)3)23-16-35-25-15-21(32)9-10-22(23)25/h9-10,12,14-16,19-20,24,26,28-29,33,35H,4-8,11,13,17-18H2,1-3H3,(H,36,40)/t19-,24+,26+,28-,29+/m0/s1
  • InChiKey: 
    PDGSZZPUUBFUSO-UQCFCHBKSA-N

External links


45137487

External search

Bibliography (1)

Publication Name
Stephen M. Condon, Matthew G. Laporte, Tetralogic Pharmaceuticals Corp.. . Iap inhibitors None. 27

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 563.34 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 2.39
TPSA 98.29
RB 8
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 27 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.6724 Anamorelin DB06645
0.6512 Omiganan DB06610
0.6446 LTX-315 DB12748
0.6307 Murepavadin DB14777
0.6305 Bremelanotide DB11653
0.6250 Gramicidin D DB00027
0.6193 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID DB08493
0.6193 BQ-123 DB12054
0.6193 Somatoprim DB12777
0.6190 Macimorelin DB13074
0.6034 Ilomastat DB02255
0.6010 Tifuvirtide DB05413
0.6010 Birinapant DB11782
0.5990 Nerofe DB14786
0.5949 LTX-109 DB12711