iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 518

Identifiers

  • Canonical SMILES: 
    C[C@H](N)C(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1ccccc1
  • IUPAC name: 
    (2S)-2-amino-N-(6-benzoyl-1H-benzimidazol-2-yl)propanamide
  • InChi: 
    InChI=1S/C17H16N4O2/c1-10(18)16(23)21-17-19-13-8-7-12(9-14(13)20-17)15(22)11-5-3-2-4-6-11/h2-10H,18H2,1H3,(H2,19,20,21,23)/t10-/m0/s1
  • InChiKey: 
    FEWJFTGPRLQQMU-JTQLQIEISA-N

External links


23646346
CHEMBL359465
23247019

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. 10

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 4.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 308.13 g/mol
HBA 6
HBD 4
HBA + HBD 10
AlogP 2.07
TPSA 100.87
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 10 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 4.52
Ta Structure Name Drugbank ID
0.7524 Mebendazole DB00643
0.7168 Flubendazole DB08974
0.6579 Ciclobendazole DB13465
0.5896 Nocodazole DB08313
0.4724 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE DB07809
0.4706 PF-06305591 DB12106
0.4483 BMS-908662 DB12854
0.4470 6-amino-4-(2-phenylethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one DB08267
0.4444 N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide DB08351
0.4444 Liarozole DB13066
0.4436 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE DB08268
0.4419 Lerisetron DB12964
0.4390 SD146 DB02729
0.4381 Carbendazim DB13009
0.4348 5-methylbenzimidazole DB03177