iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 151

Identifiers

  • Canonical SMILES: 
    C[C@H](N)C(=O)N[C@@H](C)C(=O)N1CC[C@@H]2[C@H]1[C@H](CN2C(C)=O)c1c[nH]c2cc(F)ccc12
  • InChi: 
    InChI=1S/C22H28FN5O3/c1-11(24)21(30)26-12(2)22(31)27-7-6-19-20(27)17(10-28(19)13(3)29)16-9-25-18-8-14(23)4-5-15(16)18/h4-5,8-9,11-12,17,19-20,25H,6-7,10,24H2,1-3H3,(H,26,30)/t11-,12-,17+,19+,20+/m0/s1
  • InChiKey: 
    BPYNPIYCDXZKTR-YPLLMFNKSA-N

External search

Bibliography (1)

Publication Name
Stephen M. Condon, Matthew G. Laporte, Tetralogic Pharmaceuticals Corp.. . Iap inhibitors None. 95

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 429.22 g/mol
HBA 8
HBD 4
HBA + HBD 12
AlogP -0.48
TPSA 111.53
RB 4
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 95 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.7902 Anamorelin DB06645
0.7761 LTX-315 DB12748
0.7500 Gramicidin D DB00027
0.7379 Murepavadin DB14777
0.7292 Omiganan DB06610
0.7183 Ilomastat DB02255
0.7174 Macimorelin DB13074
0.7123 BQ-123 DB12054
0.7123 Somatoprim DB12777
0.7007 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
0.6960 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
0.6750 Relamorelin DB12678
0.6667 TC-6987 DB14854
0.6606 Tifuvirtide DB05413
0.6577 Terguride DB13399