iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1472

Identifiers

  • Canonical SMILES: 
    COc1cc(NC(=O)c2cc3nc(cc(n3n2)C(F)(F)Cl)-c2ccco2)c(cc1OC)C(C)=O
  • IUPAC name: 
    N-(2-acetyl-4,5-dimethoxyphenyl)-7-[chloro(difluoro)methyl]-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
  • InChi: 
    InChI=1S/C22H17ClF2N4O5/c1-11(30)12-7-17(32-2)18(33-3)8-13(12)27-21(31)15-10-20-26-14(16-5-4-6-34-16)9-19(22(23,24)25)29(20)28-15/h4-10H,1-3H3,(H,27,31)
  • InChiKey: 
    OETIEACSNLUWLZ-UHFFFAOYSA-N

External links


1046013
897537

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. 4

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Myc / Max 4.89 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 490.09 g/mol
HBA 9
HBD 1
HBA + HBD 10
AlogP 4.12
TPSA 107.96
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
17315254 4 MYC
P01106
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.89
Ta Structure Name Drugbank ID
0.4412 TAK-593 DB13093
0.4396 Decoglurant DB11923
0.4219 SB-1578 DB15294
0.4144 Zaleplon DB00962
0.4054 Indiplon DB12590
0.4039 Preladenant DB11864
0.4038 HM-30181 DB14070
0.3963 E-6005 DB12776
0.3942 N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide DB07020
0.3937 Pf-04531083 DB12468
0.3905 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.3885 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08531
0.3854 (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 Tariquidar DB06240
0.3841 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB07210