iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 448

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CC[C@@H]2[C@H]1[C@H](CN2C(=O)C(F)(F)F)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(2,2,2-trifluoroacetyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C28H35F4N5O3/c1-15(33-2)25(38)35-23(16-6-4-3-5-7-16)26(39)36-11-10-22-24(36)20(14-37(22)27(40)28(30,31)32)19-13-34-21-12-17(29)8-9-18(19)21/h8-9,12-13,15-16,20,22-24,33-34H,3-7,10-11,14H2,1-2H3,(H,35,38)/t15-,20+,22+,23-,24+/m0/s1
  • InChiKey: 
    ZWYOHVUUYAVHLC-KVVBJTDHSA-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. 37

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 565.27 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 2.84
TPSA 97.54
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 37 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.7566 Anamorelin DB06645
0.7535 LTX-315 DB12748
0.7172 Gramicidin D DB00027
0.7105 Omiganan DB06610
0.7078 Murepavadin DB14777
0.7000 Ilomastat DB02255
0.6948 Somatoprim DB12777
0.6839 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
0.6839 BQ-123 DB12054
0.6795 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
0.6757 Macimorelin DB13074
0.6607 Relamorelin DB12678
0.6474 Tifuvirtide DB05413
0.6405 TC-6987 DB14854
0.6279 Vapreotide DB04894