iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1260

Identifiers

  • Canonical SMILES: 
    CCNC(=O)c1nc(CC(C)(C)C)n(c1-c1ccc(Cl)cc1OC)-c1cc(Cl)ccc1C
  • InChi: 
    InChI=1S/C25H29Cl2N3O2/c1-7-28-24(31)22-23(18-11-10-17(27)13-20(18)32-6)30(21(29-22)14-25(3,4)5)19-12-16(26)9-8-15(19)2/h8-13H,7,14H2,1-6H3,(H,28,31)
  • InChiKey: 
    JIJNAFRZEMSILX-UHFFFAOYSA-N

External links


168318013

External search

Bibliography (1)

Publication Name
Guido Bold, Pascal Furet, François GESSIER, Joerg Kallen, Lisztwan Joanna Hergovich, Keiichi Masuya, Andrea Vaupel, Novartis Ag. . Tetra-substituted heteroaryl compounds and their use as mdm2 and/or mdm4 modulators None. 246

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.20 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 473.16 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 5.67
TPSA 56.15
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
WO2011023677 246 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.20
Ta Structure Name Drugbank ID
0.5446 Azeliragon DB12689
0.4777 Flumazenil DB01205
0.4718 Iomazenil DB14971
0.4480 Eluxadoline DB09272
0.4348 Velpatasvir DB11613
0.4267 Elbasvir DB11574
0.4187 Olmesartan DB00275
0.4179 Coblopasvir DB15315
0.4150 Conivaptan DB00872
0.4149 Cimicoxib DB05095
0.4110 N-6022 DB12206
0.4082 Alosetron DB00969
0.4025 L-778123 DB07227
0.4000 Acalabrutinib DB11703
0.3970 TAS-117 DB15054