iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1337

Identifiers

  • Canonical SMILES: 
    CC(C)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C
  • IUPAC name: 
    (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide
  • InChi: 
    InChI=1S/C17H32N4O3/c1-10(2)9-19-16(23)13-7-6-8-21(13)17(24)14(11(3)4)20-15(22)12(5)18/h10-14H,6-9,18H2,1-5H3,(H,19,23)(H,20,22)/t12-,13-,14-/m0/s1
  • InChiKey: 
    TWHNXFZXAMDVAL-IHRRRGAJSA-N

External links


11450670
CHEMBL180306
9625522

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. 6a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 4.87 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 340.25 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 0.17
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 6a XIAP
P98170
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 4.87
Ta Structure Name Drugbank ID
0.9362 Cyclo(prolylglycyl) DB04541
0.8958 acetylleucyl-leucyl-norleucinal DB07558
0.7797 Rapastinel DB11801
0.7797 Dusquetide DB11879
0.7708 Pramiracetam DB13247
0.7667 Larazotide DB05645
0.7647 Brivaracetam DB05541
0.7500 Verpacamide A DB04433
0.7377 NNZ-2591 DB15601
0.7292 Valrocemide DB06657
0.7097 Sinapultide DB11332
0.7083 Etiracetam DB11868
0.7083 Levetiracetam DB01202
0.7077 Glypromate DB05633
0.7077 Trofinetide DB06045