iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1086

Identifiers

  • Canonical SMILES: 
    C[C@H](N)C(=O)Nc1nc(c(C)s1)-c1ccccc1
  • IUPAC name: 
    (2S)-2-amino-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)propanamide
  • InChi: 
    InChI=1S/C13H15N3OS/c1-8(14)12(17)16-13-15-11(9(2)18-13)10-6-4-3-5-7-10/h3-8H,14H2,1-2H3,(H,15,16,17)/t8-/m0/s1
  • InChiKey: 
    YBJRXGCOAGWFHV-QMMMGPOBSA-N

External links


23646348
CHEMBL181524
23247043

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. 13

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 4.82 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 261.09 g/mol
HBA 4
HBD 3
HBA + HBD 7
AlogP 2.88
TPSA 68.01
RB 3
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 13 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 4.82
Ta Structure Name Drugbank ID
0.5340 N-(5-{4-Chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2-yl)acetamide DB06836
0.5076 4-(2-amino-1,3-thiazol-4-yl)phenol DB07292
0.4908 N-(5-Isopropyl-thiazol-2-YL)-2-pyridin-3-YL-acetamide DB08677
0.4623 Lintitript DB04867
0.4564 N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE DB08776
0.4525 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid DB07616
0.4500 Pritelivir DB11844
0.4329 2-PHENYLAMINO-4-METHYL-5-ACETYL THIAZOLE DB08359
0.4278 [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone DB08778
0.4273 Alpelisib DB12015
0.4257 Masitinib DB11526
0.4219 Lusutrombopag DB13125
0.4172 N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE DB07591
0.4084 N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide DB06991
0.4077 Ziritaxestat DB15403