iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 735

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)OC)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    methyl (3aR,6S,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
  • InChi: 
    InChI=1S/C28H38FN5O4/c1-16(30-2)26(35)32-24(17-7-5-4-6-8-17)27(36)33-12-11-23-25(33)21(15-34(23)28(37)38-3)20-14-31-22-13-18(29)9-10-19(20)22/h9-10,13-14,16-17,21,23-25,30-31H,4-8,11-12,15H2,1-3H3,(H,32,35)/t16-,21+,23+,24-,25+/m0/s1
  • InChiKey: 
    VFUZJGRZTJUNID-STRHDHNLSA-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. 36

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 527.29 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 2.33
TPSA 106.77
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 36 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.7099 Anamorelin DB06645
0.7040 LTX-315 DB12748
0.6981 Omiganan DB06610
0.6818 Gramicidin D DB00027
0.6748 Murepavadin DB14777
0.6626 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
0.6626 BQ-123 DB12054
0.6626 Somatoprim DB12777
0.6562 Ilomastat DB02255
0.6448 Pentagastrin DB00183
0.6386 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
0.6329 Macimorelin DB13074
0.6328 Relamorelin DB12678
0.6298 Tifuvirtide DB05413
0.6286 Dihydroergotamine DB00320