iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 715

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)OCc1ccccc1)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    benzyl (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/C34H42FN5O4/c1-21(36-2)32(41)38-30(23-11-7-4-8-12-23)33(42)39-16-15-29-31(39)27(26-18-37-28-17-24(35)13-14-25(26)28)19-40(29)34(43)44-20-22-9-5-3-6-10-22/h3,5-6,9-10,13-14,17-18,21,23,27,29-31,36-37H,4,7-8,11-12,15-16,19-20H2,1-2H3,(H,38,41)/t21-,27+,29+,30-,31+/m0/s1
  • InChiKey: 
    ZTOGCFIFXCXPFV-USSLBTQDSA-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. 99

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 603.32 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 4.06
TPSA 106.77
RB 9
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 99 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.7052 Metergoline DB13520
0.6629 Anamorelin DB06645
0.6554 [1-(3-hydroxy-2-oxo-1-phenethyl-propylcarbamoyl)2-phenyl-ethyl]-carbamic acid pyridin-4-ylmethyl ester DB02128
0.6546 LTX-315 DB12748
0.6512 Omiganan DB06610
0.6400 Murepavadin DB14777
0.6347 Gramicidin D DB00027
0.6321 Pentagastrin DB00183
0.6286 BQ-123 DB12054
0.6286 Somatoprim DB12777
0.6256 Dihydroergotamine DB00320
0.6199 Dihydroergocristine DB13345
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
0.6143 Nepadutant DB12538
0.6119 Dihydroergocornine DB11273