iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1396

Identifiers

  • Canonical SMILES: 
    C[C@H](N)C(=O)Nc1nc2c(ccc3ccccc23)s1
  • IUPAC name: 
    (2S)-2-amino-N-benzo[e][1,3]benzothiazol-2-ylpropanamide
  • InChi: 
    InChI=1S/C14H13N3OS/c1-8(15)13(18)17-14-16-12-10-5-3-2-4-9(10)6-7-11(12)19-14/h2-8H,15H2,1H3,(H,16,17,18)/t8-/m0/s1
  • InChiKey: 
    POCGMBFIWVYGJC-QMMMGPOBSA-N

External links


23646359
CHEMBL179800
23246942

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. 20o

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 5.15 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 271.08 g/mol
HBA 4
HBD 3
HBA + HBD 7
AlogP 2.67
TPSA 68.01
RB 2
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 20o XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 5.15
Ta Structure Name Drugbank ID
0.7023 Troriluzole DB15079
0.5735 Tioxidazole DB11472
0.5556 Dimazole DB13858
0.5167 Riluzole DB00740
0.5161 N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE DB07591
0.4863 N-(5-Isopropyl-thiazol-2-YL)-2-pyridin-3-YL-acetamide DB08677
0.4620 Talarozole DB13083
0.4454 2-mercaptobenzothiazole DB11496
0.4339 Tozadenant DB12203
0.4278 Macozinone DB14821
0.4262 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine DB08352
0.4076 4SC-203 DB12669
0.3895 Pritelivir DB11844
0.3889 1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea DB07817
0.3865 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine DB08624