iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1030

Identifiers

  • Canonical SMILES: 
    COc1ccc(CNC(=O)c2cc3nc(cc(n3n2)C(F)(F)F)-c2cccs2)cc1
  • IUPAC name: 
    N-[(4-methoxyphenyl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
  • InChi: 
    InChI=1S/C20H15F3N4O2S/c1-29-13-6-4-12(5-7-13)11-24-19(28)15-10-18-25-14(16-3-2-8-30-16)9-17(20(21,22)23)27(18)26-15/h2-10H,11H2,1H3,(H,24,28)
  • InChiKey: 
    AARUNXNNAZIAQK-UHFFFAOYSA-N

External links


1101958
CHEMBL3222134
939227

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. Mycro1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Myc / Max 4.60 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 432.09 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 4.29
TPSA 68.52
RB 6
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 Mycro1 MYC
P01106
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.60
Ta Structure Name Drugbank ID
0.4792 Decoglurant DB11923
0.4664 Rogaratinib DB15078
0.4538 Indiplon DB12590
0.4491 N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE DB07235
0.4174 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4152 Zaleplon DB00962
0.4146 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08531
0.4098 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB07210
0.4062 Talnetant DB06429
0.4057 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE DB07595
0.4016 (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol DB06983
0.3951 E-6005 DB12776
0.3937 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08535
0.3926 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine DB07065
0.3864 Filgotinib DB14845