iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1393

Identifiers

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

External links


23646350
CHEMBL367347
23246932

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. 20e

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 1.97
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 20e XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 4.82
Ta Structure Name Drugbank ID
0.6243 N-(5-{4-Chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2-yl)acetamide DB06836
0.5072 Alpelisib DB12015
0.4969 N-(5-Isopropyl-thiazol-2-YL)-2-pyridin-3-YL-acetamide DB08677
0.4588 4-[4-(4-Methyl-2-Methylamino-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol DB04407
0.4467 N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE DB08776
0.4335 [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone DB08778
0.4335 Pritelivir DB11844
0.4303 2-PHENYLAMINO-4-METHYL-5-ACETYL THIAZOLE DB08359
0.4187 [4-(2-Amino-4-Methyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(3-Nitro-Phenyl)-Amine DB02833
0.4145 N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE DB07591
0.4029 Acotiamide DB12482
0.4000 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide DB07358
0.3990 N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide DB06991
0.3946 Lintitript DB04867
0.3918 PHENYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE DB07614