iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 261

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1cc(nc2cc(nn12)C(=O)NCc1cccs1)-c1cccs1
  • IUPAC name: 
    5-thiophen-2-yl-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
  • InChi: 
    InChI=1S/C17H11F3N4OS2/c18-17(19,20)14-7-11(13-4-2-6-27-13)22-15-8-12(23-24(14)15)16(25)21-9-10-3-1-5-26-10/h1-8H,9H2,(H,21,25)
  • InChiKey: 
    LNQURAJSNNFBJI-UHFFFAOYSA-N

External links


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External search

Bibliography (1)

Publication Name
Kiessling A, Sperl B, Hollis A, Eick D, Berg T. . Selective inhibition of c-Myc/Max dimerization and DNA binding by small molecules. Chemistry & biology. Mycro2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Myc / Max 4.72 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 408.03 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 4.36
TPSA 59.29
RB 5
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
16873022 Mycro2 MYC
P01106
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.72
Ta Structure Name Drugbank ID
0.4695 N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE DB07235
0.4650 Decoglurant DB11923
0.4356 Indiplon DB12590
0.4330 Rogaratinib DB15078
0.3984 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.3970 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE DB08789
0.3960 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08531
0.3911 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB07210
0.3871 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE DB07595
0.3843 Zaleplon DB00962
0.3837 (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol DB06983
0.3792 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide DB06969
0.3760 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08535
0.3759 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine DB07065
0.3755 N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide DB07812