iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 692

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CN2S(C)(=O)=O)c1c[nH]c2cc(F)ccc12)C(C)(C)C
  • IUPAC name: 
    (2S)-N-[(2S)-1-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-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/C25H36FN5O4S/c1-14(27-5)23(32)29-22(25(2,3)4)24(33)30-10-9-20-21(30)18(13-31(20)36(6,34)35)17-12-28-19-11-15(26)7-8-16(17)19/h7-8,11-12,14,18,20-22,27-28H,9-10,13H2,1-6H3,(H,29,32)/t14-,18+,20+,21+,22+/m0/s1
  • InChiKey: 
    WPSMOHXKEOMUKM-YRMMABQESA-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. 50

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 521.25 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 0.71
TPSA 114.61
RB 6
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 50 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.6706 Anamorelin DB06645
0.6522 LTX-315 DB12748
0.6330 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE) DB04758
0.6319 Gramicidin D DB00027
0.6279 Murepavadin DB14777
0.6199 Omiganan DB06610
0.6175 Relamorelin DB12678
0.6095 Ilomastat DB02255
0.6069 BQ-123 DB12054
0.6069 Somatoprim DB12777
0.6061 Macimorelin DB13074
0.5977 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
0.5943 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
0.5729 Tifuvirtide DB05413
0.5729 Barusiban DB12292