iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 616

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CN2C1CCCC1)c1c[nH]c2cc(F)ccc12)C(C)(C)C
  • IUPAC name: 
    (2S)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C29H42FN5O2/c1-17(31-5)27(36)33-26(29(2,3)4)28(37)34-13-12-24-25(34)22(16-35(24)19-8-6-7-9-19)21-15-32-23-14-18(30)10-11-20(21)23/h10-11,14-15,17,19,22,24-26,31-32H,6-9,12-13,16H2,1-5H3,(H,33,36)/t17-,22+,24+,25+,26+/m0/s1
  • InChiKey: 
    WABVCPDJOMAJJZ-LQKKDMSHSA-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. 4

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 511.33 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 3.35
TPSA 80.47
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 4 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.7917 Anamorelin DB06645
0.7778 LTX-315 DB12748
0.7518 Gramicidin D DB00027
0.7397 Murepavadin DB14777
0.7310 Omiganan DB06610
0.7203 Ilomastat DB02255
0.7194 Macimorelin DB13074
0.7143 BQ-123 DB12054
0.7143 Somatoprim DB12777
0.7027 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
0.6980 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
0.6770 Relamorelin DB12678
0.6626 Tifuvirtide DB05413
0.6575 TC-6987 DB14854
0.6490 Terguride DB13399