iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2271

Identifiers

  • Canonical SMILES: 
    O=C(CCn1c2ncccc2n2cccc2c1=O)NCCCN1CCCC1
  • IUPAC name: 
    3-{7-oxo-2,8,10-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,10,12-pentaen-8-yl}-N-[3-(pyrrolidin-1-yl)propyl]propanamide
  • InChi: 
    InChI=1S/C20H25N5O2/c26-18(21-10-5-13-23-11-1-2-12-23)8-15-25-19-16(6-3-9-22-19)24-14-4-7-17(24)20(25)27/h3-4,6-7,9,14H,1-2,5,8,10-13,15H2,(H,21,26)
  • InChiKey: 
    UBCAQWPZFSHSQM-UHFFFAOYSA-N

External links


46274030

External search

Bibliography (1)

Publication Name
Miller Thomas C. R., Rutherford Trevor J., Birchall Kristian, Chugh Jasveen, Fiedler Marc, Bienz Mariann. . Competitive Binding of a Benzimidazole to the Histone-Binding Pocket of the Pygo PHD Finger ACS Chemical Biology. IS19

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Pygo PHD / H3 2.46 colorectal cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 367.20 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 0.83
TPSA 71.67
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
10.1021/cb500585s IS19
H31
P68431 		Biochemical assay NMR chemical-shift perturbation pKd (dissociation constant, -log10) 2.46
Ta Structure Name Drugbank ID
0.6639 SP-8203 DB11670
0.6290 AIT-034 DB06106
0.5476 Domperidone DB01184
0.5448 Pimozide DB01100
0.5396 Bezitramide DB01459
0.5281 Telcagepant DB12228
0.5188 Oxatomide DB12877
0.5122 1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one DB08738
0.4818 Xanthinol DB09092
0.4800 Gepotidacin DB12134
0.4783 Zilpaterol DB11479
0.4783 Tirabrutinib DB15227
0.4776 CT-2584 DB13098
0.4737 Reproterol DB12846
0.4732 9-Deazahypoxanthine DB04095