iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 219

Identifiers

  • Canonical SMILES: 
    CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCC1CCCCC1
  • IUPAC name: 
    (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
  • InChi: 
    InChI=1S/C20H36N4O3/c1-13(2)17(23-18(25)14(3)21)20(27)24-11-7-10-16(24)19(26)22-12-15-8-5-4-6-9-15/h13-17H,4-12,21H2,1-3H3,(H,22,26)(H,23,25)/t14-,16-,17-/m0/s1
  • InChiKey: 
    UETWNTWJPLMFAF-XIRDDKMYSA-N

External links


11176463
CHEMBL359812
9351555

External search

Bibliography (1)

Publication Name
Sun H, Nikolovska-Coleska Z, Chen J, Yang CY, Tomita Y, Pan H, Yoshioka Y, Krajewski K, Roller PP, Wang S. . Structure-based design, synthesis and biochemical testing of novel and potent Smac peptido-mimetics. Bioorganic & medicinal chemistry letters. 6d

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 5.90 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 380.28 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 1.04
TPSA 104.53
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
15664859 6d XIAP
P98170
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.90
Ta Structure Name Drugbank ID
0.8628 Cyclo(prolylglycyl) DB04541
0.8628 acetylleucyl-leucyl-norleucinal DB07558
0.7736 Brivaracetam DB05541
0.7460 NNZ-2591 DB15601
0.7400 Valrocemide DB06657
0.7302 Rapastinel DB11801
0.7302 Dusquetide DB11879
0.7213 3-OXO-N-[(3S)-2-OXOPYRROLIDIN-3-YL]DODECANAMIDE DB08323
0.7188 Larazotide DB05645
0.7188 Sinapultide DB11332
0.7115 PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE DB08421
0.7115 Pramiracetam DB13247
0.7059 3-AMINO-AZACYCLOTRIDECAN-2-ONE DB08476
0.7031 Verpacamide A DB04433
0.6875 N-[(6S)-6-Carboxy-6-(glycylamino)hexanoyl]-D-alanyl-D-alanine DB02578