iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1094

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1CCC[C@H]1c1nc2c(nccc2s1)-c1ccccc1Cl
  • IUPAC name: 
    (2S)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C27H32ClN5O3S/c1-16(29-2)25(34)31-22(17-10-14-36-15-11-17)27(35)33-13-5-8-20(33)26-32-24-21(37-26)9-12-30-23(24)18-6-3-4-7-19(18)28/h3-4,6-7,9,12,16-17,20,22,29H,5,8,10-11,13-15H2,1-2H3,(H,31,34)/t16-,20-,22-/m0/s1
  • InChiKey: 
    AVQIBLHJFPCFMB-BUKVSMQUSA-N

External links


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External search

Bibliography (1)

Publication Name
Ndubaku C, Varfolomeev E, Wang L, Zobel K, Lau K, Elliott LO, Maurer B, Fedorova AV, Dynek JN, Koehler M, Hymowitz SG, Tsui V, Deshayes K, Fairbrother WJ, Flygare JA, Vucic D. . Antagonism of c-IAP and XIAP proteins is required for efficient induction of cell death by small-molecule IAP antagonists. ACS chemical biology. PS1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 7.48 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 541.19 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 3.00
TPSA 96.45
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
19492850 PS1 XIAP
P98170
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.48
Ta Structure Name Drugbank ID
0.5339 Dolastatin 10 DB12730
0.5096 (2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID DB07199
0.4779 LCL-161 DB12085
0.4692 Ravidasvir DB15652
0.4651 Samatasvir DB12660
0.4543 Ruzasvir DB11713
0.4515 RWJ-56423 DB02812
0.4494 Daclatasvir DB09102
0.4286 Velpatasvir DB11613
0.4247 RWJ-51084 DB03251
0.4237 Ledipasvir DB09027
0.4103 SRT-2104 DB12186
0.4075 Elbasvir DB11574
0.4040 N-((1R,2S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE DB07629
0.4040 N-((1R,2R)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE DB07630