iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1119

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc2c(ncnc2s1)-c1ccccc1
  • IUPAC name: 
    (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C27H34N6O2S/c1-17(28-2)24(34)31-22(19-12-7-4-8-13-19)27(35)33-15-9-14-20(33)25-32-23-21(18-10-5-3-6-11-18)29-16-30-26(23)36-25/h3,5-6,10-11,16-17,19-20,22,28H,4,7-9,12-15H2,1-2H3,(H,31,34)/t17-,20-,22-/m0/s1
  • InChiKey: 
    XOMVTFGAOHFQCH-XJABCFGWSA-N

External links


46830176
CHEMBL1091442
24670329

External search

Bibliography (1)

Publication Name
Cohen F, Koehler MF, Bergeron P, Elliott LO, Flygare JA, Franklin MC, Gazzard L, Keteltas SF, Lau K, Ly CQ, Tsui V, Fairbrother WJ. . Antagonists of inhibitor of apoptosis proteins based on thiazole amide isosteres. Bioorganic & medicinal chemistry letters. 33c

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 6.59 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 506.25 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 3.75
TPSA 100.11
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
20189383 33c XIAP
P98170
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.59
Ta Structure Name Drugbank ID
0.5477 Dolastatin 10 DB12730
0.5175 LCL-161 DB12085
0.5164 Ravidasvir DB15652
0.5159 (2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID DB07199
0.5044 Daclatasvir DB09102
0.4844 Samatasvir DB12660
0.4624 Ledipasvir DB09027
0.4427 Odalasvir DB13041
0.4410 Ruzasvir DB11713
0.4407 Coblopasvir DB15315
0.4335 RWJ-56423 DB02812
0.4267 Edoxaban DB09075
0.4236 (2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(METHYLCARBAMOYL)PROPYL]-N^4^-HYDROXY-2-(2-METHYLPROPYL)-3-{[(1,3-THIAZOL-2-YLCARBONYL)AMINO]METHYL}BUTANEDIAMIDE DB08733
0.4235 PF-5190457 DB14870
0.4231 Ritonavir DB00503