iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 566

Identifiers

  • Canonical SMILES:
    C[C@H](N)C(=O)Nc1nc(cs1)-c1ccc(Cl)c(C)c1
  • IUPAC name:
    (2S)-2-amino-N-[4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]propanamide
  • InChi:
    InChI=1S/C13H14ClN3OS/c1-7-5-9(3-4-10(7)14)11-6-19-13(16-11)17-12(18)8(2)15/h3-6,8H,15H2,1-2H3,(H,16,17,18)/t8-/m0/s1
  • InChiKey:
    ZNBPSBVGOOQAMX-QMMMGPOBSA-N

External links


23644673

CHEMBL180741

23247020

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. 11

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 295.05 g/mol
HBA 4
HBD 3
HBA + HBD 7
AlogP 3.35
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 11 XIAP
P98170

Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 4.52
Ta Structure Name Drugbank ID
0.5196 Lintitript DB04867
0.5076 4-(2-amino-1,3-thiazol-4-yl)phenol DB07292
0.5045 Lusutrombopag DB13125
0.4942 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid DB07616
0.4798 N-(5-{4-Chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2-yl)acetamide DB06836
0.4796 Pritelivir DB11844
0.4267 N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE DB07591
0.4118 Masitinib DB11526
0.4068 Troriluzole DB15079
0.4046 N-(5-Isopropyl-thiazol-2-YL)-2-pyridin-3-YL-acetamide DB08677
0.4031 Abafungin DB06395
0.3981 Acotiamide DB12482
0.3978 Fentiazac DB13217
0.3949 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide DB07358
0.3924 4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine DB08075