iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 6

Identifiers

  • Canonical SMILES: 
    CCOC(=O)c1cnn(c1NC(=O)c1cc2nc(cc(n2n1)C(F)(F)Cl)-c1ccco1)-c1ccccc1
  • IUPAC name: 
    ethyl 5-[[7-[chloro(difluoro)methyl]-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
  • InChi: 
    InChI=1S/C24H17ClF2N6O4/c1-2-36-23(35)15-13-28-32(14-7-4-3-5-8-14)21(15)30-22(34)17-12-20-29-16(18-9-6-10-37-18)11-19(24(25,26)27)33(20)31-17/h3-13H,2H2,1H3,(H,30,34)
  • InChiKey: 
    YPPNLSKYXDXQGD-UHFFFAOYSA-N

External links


1045147
CHEMBL3222135
896872

External search

Bibliography (1)

Publication Name
Kiessling A, Wiesinger R, Sperl B, Berg T. . Selective inhibition of c-Myc/Max dimerization by a pyrazolo[1,5-a]pyrimidine. ChemMedChem. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Myc / Max 4.57 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 526.10 g/mol
HBA 10
HBD 1
HBA + HBD 11
AlogP 5.41
TPSA 116.55
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
17315254 1 MYC
P01106
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.57
Ta Structure Name Drugbank ID
0.4277 Rimonabant DB06155
0.4169 Apixaban DB06605
0.4169 JHU-75528 C-11 DB14902
0.4134 Meclinertant DB06455
0.4134 Surinabant DB13070
0.4114 (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol DB06983
0.4094 Danusertib DB11778
0.4056 PF-03715455 DB12138
0.4034 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08531
0.4032 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine DB07065
0.4020 3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08539
0.4007 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE DB07595
0.4007 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4006 SNX-5422 DB06070
0.3994 Vipadenant DB06625