iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 779

Identifiers

  • Canonical SMILES: 
    CCCCOc1ccc(cc1)-c1nnc(NC(=O)[C@H](C)N)s1
  • IUPAC name: 
    (2S)-2-amino-N-[5-(4-butoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
  • InChi: 
    InChI=1S/C15H20N4O2S/c1-3-4-9-21-12-7-5-11(6-8-12)14-18-19-15(22-14)17-13(20)10(2)16/h5-8,10H,3-4,9,16H2,1-2H3,(H,17,19,20)/t10-/m0/s1
  • InChiKey: 
    CRVHHAASFSZKST-JTQLQIEISA-N

External links


23646345
CHEMBL180747
23247007

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. 9

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 4.60 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 320.13 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 2.51
TPSA 90.13
RB 7
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 9 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 4.60
Ta Structure Name Drugbank ID
0.3939 Telaglenastat DB15232
0.3822 [2-(5-Mercapto-[1,3,4]thiadiazol-2-ylcarbamoyl)-1-phenyl-ethyl]-carbamic acid benzyl ester DB07987
0.3722 2-[3-(5-Mercapto-[1,3,4]thiadiazol-2-yl)-ureido]-N-methyl-3-phenyl-propionamide DB07390
0.3400 N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetamide DB07089
0.3378 ORG-25435 DB12312
0.3370 Arzoxifene DB06249
0.3333 Pirodavir DB08012
0.3296 (METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETATE DB08013
0.3285 Bufexamac DB13346
0.3278 (METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)ETHYLACETATE DB08014
0.3274 4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL DB08045
0.3239 BMS-791826 DB15023
0.3235 {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone DB07237
0.3214 (9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid DB07679
0.3197 Dyclonine DB00645