iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 204

Identifiers

  • Canonical SMILES: 
    C[C@H](N)C(=O)Nc1nc(COCc2cccc3ccccc23)c(Cc2ccccc2)s1
  • InChi: 
    InChI=1S/C25H25N3O2S/c1-17(26)24(29)28-25-27-22(23(31-25)14-18-8-3-2-4-9-18)16-30-15-20-12-7-11-19-10-5-6-13-21(19)20/h2-13,17H,14-16,26H2,1H3,(H,27,28,29)/t17-/m0/s1
  • InChiKey: 
    APEYWYOETFXHMU-KRWDZBQOSA-N

External links


168318304

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. 20l

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 4.68 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 431.17 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 5.09
TPSA 77.24
RB 8
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 20l XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 4.68
Ta Structure Name Drugbank ID
0.5104 [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone DB08778
0.4819 N-(5-Isopropyl-thiazol-2-YL)-2-pyridin-3-YL-acetamide DB08677
0.4491 5-benzyl-1,3-thiazol-2-amine DB08114
0.4479 2-PHENYLAMINO-4-METHYL-5-ACETYL THIAZOLE DB08359
0.4434 4-Amino-2-[(3-chlorophenyl)amino]-5-(4-fluorobenzoyl)-1,3-thiazol-3-ium DB07489
0.4009 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one DB07073
0.4000 N-(5-{4-Chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2-yl)acetamide DB06836
0.4000 Alpelisib DB12015
0.3961 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea DB07360
0.3938 (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE DB07406
0.3933 Pritelivir DB11844
0.3915 N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE DB08776
0.3891 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
0.3889 2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER DB08540
0.3887 1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea DB07362