iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 53

Identifiers

  • Canonical SMILES: 
    C[C@H](N)C(=O)Nc1nc(c(s1)C(C)(C)C)-c1ccccc1
  • IUPAC name: 
    (2S)-2-amino-N-(5-tert-butyl-4-phenyl-1,3-thiazol-2-yl)propanamide
  • InChi: 
    InChI=1S/C16H21N3OS/c1-10(17)14(20)19-15-18-12(11-8-6-5-7-9-11)13(21-15)16(2,3)4/h5-10H,17H2,1-4H3,(H,18,19,20)/t10-/m0/s1
  • InChiKey: 
    YDKNXEHODDDSPQ-JTQLQIEISA-N

External links


23646349
CHEMBL179951
23246969

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. 20d

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 5.32 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 303.14 g/mol
HBA 4
HBD 3
HBA + HBD 7
AlogP 3.91
TPSA 68.01
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 20d XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 5.32
Ta Structure Name Drugbank ID
0.5522 N-(5-Isopropyl-thiazol-2-YL)-2-pyridin-3-YL-acetamide DB08677
0.5150 N-(5-{4-Chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2-yl)acetamide DB06836
0.4939 2-PHENYLAMINO-4-METHYL-5-ACETYL THIAZOLE DB08359
0.4856 [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone DB08778
0.4718 4-(2-amino-1,3-thiazol-4-yl)phenol DB07292
0.4483 N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE DB08776
0.4455 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one DB07073
0.4438 Fentiazac DB13217
0.4414 Lintitript DB04867
0.4354 Pritelivir DB11844
0.4286 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid DB07616
0.4245 N-[3-(Dimethylamino)Propyl]-2-({[4-({[4-(Formylamino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-5-Isopropyl-1,3-Thiazole-4-Carboxamide DB02295
0.4163 Lusutrombopag DB13125
0.4148 Alpelisib DB12015
0.4135 Ziritaxestat DB15403