iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1252

Identifiers

  • Canonical SMILES: 
    FC(F)(Cl)c1cc(nc2cc(nn12)C(=O)Nc1sc2CCCCCc2c1C#N)-c1ccco1
  • IUPAC name: 
    7-[chloro(difluoro)methyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
  • InChi: 
    InChI=1S/C22H16ClF2N5O2S/c23-22(24,25)18-9-14(16-6-4-8-32-16)27-19-10-15(29-30(18)19)20(31)28-21-13(11-26)12-5-2-1-3-7-17(12)33-21/h4,6,8-10H,1-3,5,7H2,(H,28,31)
  • InChiKey: 
    BAMXBFLPNULUET-UHFFFAOYSA-N

External links


1045911
897466

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. 5

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Myc / Max 4.55 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 487.07 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 6.06
TPSA 96.22
RB 4
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 5 MYC
P01106
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 4.55
Ta Structure Name Drugbank ID
0.5098 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide DB07217
0.4955 2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHEN-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE DB06970
0.4379 (5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE DB08033
0.4349 N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE DB08032
0.4130 2-[(CYCLOPROPYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE DB07398
0.4052 Bentazepam DB14719
0.4018 Indiplon DB12590
0.3908 (5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide DB07397
0.3657 Birabresib DB15189
0.3602 N-[3-(Dimethylamino)Propyl]-2-({[4-({[4-(Formylamino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-5-Isopropyl-1,3-Thiazole-4-Carboxamide DB02295
0.3559 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one DB06889
0.3454 Decoglurant DB11923
0.3432 RO-6870810 DB15151
0.3431 Pelitrexol DB12757
0.3405 TAK-593 DB13093