iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 415

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CC[C@@H]2[C@H]1[C@H](CN2Cc1ccncc1)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C32H41FN6O2/c1-20(34-2)31(40)37-29(22-6-4-3-5-7-22)32(41)39-15-12-28-30(39)26(19-38(28)18-21-10-13-35-14-11-21)25-17-36-27-16-23(33)8-9-24(25)27/h8-11,13-14,16-17,20,22,26,28-30,34,36H,3-7,12,15,18-19H2,1-2H3,(H,37,40)/t20-,26+,28+,29-,30+/m0/s1
  • InChiKey: 
    SAAALNYUDQENNV-KKQAPILSSA-N

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External search

Bibliography (1)

Publication Name
Stephen M. Condon, Matthew G. Laporte, Tetralogic Pharmaceuticals Corp.. . Iap inhibitors None. 26

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 560.33 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 2.99
TPSA 93.36
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 26 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.7372 Anamorelin DB06645
0.7329 LTX-315 DB12748
0.6980 Gramicidin D DB00027
0.6923 Omiganan DB06610
0.6899 Murepavadin DB14777
0.6818 Ilomastat DB02255
0.6776 TC-6987 DB14854
0.6772 Somatoprim DB12777
0.6667 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
0.6667 BQ-123 DB12054
0.6647 Relamorelin DB12678
0.6625 N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCINAMIDE DB08489
0.6579 Macimorelin DB13074
0.6433 (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide DB04724
0.6328 Tifuvirtide DB05413