iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 584

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)C1CC1)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    (2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-(cyclopropanecarbonyl)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C30H40FN5O3/c1-17(32-2)28(37)34-26(18-6-4-3-5-7-18)30(39)35-13-12-25-27(35)23(16-36(25)29(38)19-8-9-19)22-15-33-24-14-20(31)10-11-21(22)24/h10-11,14-15,17-19,23,25-27,32-33H,3-9,12-13,16H2,1-2H3,(H,34,37)/t17-,23+,25+,26-,27+/m0/s1
  • InChiKey: 
    ABXJTNRCANLVHZ-RGRNRJRYSA-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. 40

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 537.31 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 2.49
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 40 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.7823 Anamorelin DB06645
0.7810 LTX-315 DB12748
0.7429 Gramicidin D DB00027
0.7347 Omiganan DB06610
0.7315 Murepavadin DB14777
0.7241 Ilomastat DB02255
0.7181 Somatoprim DB12777
0.7067 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
0.7067 BQ-123 DB12054
0.7020 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
0.6993 Macimorelin DB13074
0.6810 Relamorelin DB12678
0.6766 Tifuvirtide DB05413
0.6510 TC-6987 DB14854
0.6471 Barusiban DB12292