iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1065

Identifiers

  • Canonical SMILES: 
    C[C@H](N)C(=O)Nc1nc(Cc2c(C)cc(C)cc2C)c(C)[nH]1
  • IUPAC name: 
    (2S)-2-amino-N-[5-methyl-4-[(2,4,6-trimethylphenyl)methyl]-1H-imidazol-2-yl]propanamide
  • InChi: 
    InChI=1S/C17H24N4O/c1-9-6-10(2)14(11(3)7-9)8-15-13(5)19-17(20-15)21-16(22)12(4)18/h6-7,12H,8,18H2,1-5H3,(H2,19,20,21,22)/t12-/m0/s1
  • InChiKey: 
    HAPAZDKFFVFQSG-LBPRGKRZSA-N

External links


23646347
CHEMBL362377
23247034

External search

Bibliography (1)

Publication Name
Park CM, Sun C, Olejniczak ET, Wilson AE, Meadows RP, Betz SF, Elmore SW, Fesik SW. . Non-peptidic small molecule inhibitors of XIAP. Bioorganic & medicinal chemistry letters. 12

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 5.70 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 300.20 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 3.00
TPSA 83.80
RB 4
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
15664855 12 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 5.70
Ta Structure Name Drugbank ID
0.6162 Medetomidine DB11428
0.6162 Detomidine DB11556
0.6162 Dexmedetomidine DB00633
0.5648 Rezatomidine DB12143
0.4961 Enoximone DB04880
0.4354 Orteronel DB12066
0.4320 Coelenteramide DB04049
0.4217 4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine DB07415
0.4125 BI-671800 DB12524
0.3855 [2-Amino-6-(2,6-Difluoro-Benzoyl)-Imidazo[1,2-a]Pyridin-3-Yl]-Phenyl-Methanone DB04006
0.3814 Atipamezole DB11481
0.3804 Capmatinib DB11791
0.3795 Esmirtazapine DB06678
0.3795 Mirtazapine DB00370
0.3731 NVP-LEQ-506 DB12857