iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 370

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CN2c1ncccn1)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-pyrimidin-2-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/C28H36FN7O2/c1-16(30-5)25(37)34-24(28(2,3)4)26(38)35-12-9-22-23(35)20(15-36(22)27-31-10-6-11-32-27)19-14-33-21-13-17(29)7-8-18(19)21/h6-8,10-11,13-14,16,20,22-24,30,33H,9,12,15H2,1-5H3,(H,34,37)/t16-,20+,22+,23+,24+/m0/s1
  • InChiKey: 
    RLMAESCRYFPJCI-UQUUVCMPSA-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. 79

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 521.29 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 2.64
TPSA 106.25
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 79 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.6951 Anamorelin DB06645
0.6774 LTX-315 DB12748
0.6667 Gramicidin D DB00027
0.6626 Omiganan DB06610
0.6606 Murepavadin DB14777
0.6485 BQ-123 DB12054
0.6386 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
0.6386 Somatoprim DB12777
0.6319 Ilomastat DB02255
0.6289 Macimorelin DB13074
0.6162 Birinapant DB11782
0.6154 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
0.6087 Tifuvirtide DB05413
0.6022 Relamorelin DB12678
0.5980 Bremelanotide DB11653