iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 881

Identifiers

  • Canonical SMILES: 
    C[C@H](N)C(=O)Nc1nc(c(s1)-c1ccccc1)-c1ccc(Br)cc1
  • IUPAC name: 
    (2S)-2-amino-N-[4-(4-bromophenyl)-5-phenyl-1,3-thiazol-2-yl]propanamide
  • InChi: 
    InChI=1S/C18H16BrN3OS/c1-11(20)17(23)22-18-21-15(12-7-9-14(19)10-8-12)16(24-18)13-5-3-2-4-6-13/h2-11H,20H2,1H3,(H,21,22,23)/t11-/m0/s1
  • InChiKey: 
    LETBSEIOGAQYDW-NSHDSACASA-N

External links


11429547
CHEMBL181872
9604423

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. 20g

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 6.13 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 401.02 g/mol
HBA 4
HBD 3
HBA + HBD 7
AlogP 4.64
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 20g XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 6.13
Ta Structure Name Drugbank ID
0.5850 N-(5-{4-Chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2-yl)acetamide DB06836
0.4696 Alpelisib DB12015
0.4480 4-(2-amino-1,3-thiazol-4-yl)phenol DB07292
0.4397 Lintitript DB04867
0.4355 N-(5-Isopropyl-thiazol-2-YL)-2-pyridin-3-YL-acetamide DB08677
0.4299 4-[4-(4-Methyl-2-Methylamino-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol DB04407
0.4194 N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE DB08776
0.4182 Masitinib DB11526
0.4081 Pritelivir DB11844
0.4059 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid DB07616
0.4059 Fentiazac DB13217
0.3992 Lusutrombopag DB13125
0.3946 [4-(2-Amino-4-Methyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(3-Nitro-Phenyl)-Amine DB02833
0.3897 [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone DB08778
0.3891 Avatrombopag DB11995