iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 888

Identifiers

  • Canonical SMILES: 
    O[C@H]1CCc2c1nccc2Nc1ccc2N(CCc3coc4ccccc34)CCOc2c1
  • IUPAC name: 
    4-[[4-[2-(1-benzofuran-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
  • InChi: 
    InChI=1S/C26H25N3O3/c30-23-8-6-20-21(9-11-27-26(20)23)28-18-5-7-22-25(15-18)31-14-13-29(22)12-10-17-16-32-24-4-2-1-3-19(17)24/h1-5,7,9,11,15-16,23,30H,6,8,10,12-14H2,(H,27,28)/t23-/m0/s1
  • InChiKey: 
    DNVCONDEMXUEEB-QHCPKHFHSA-N

External links


168318035

External search

Bibliography (1)

Publication Name
Pierre-Henri Storck, Bruno Schoentjes, Arnaud Marcel Pierre Piettre, Philipp Ermert, Virginie Sophie Poncelet, Imre Christian Francis Csoka, Janssen Pharmaceutica Nv. . Inhibitors of the interaction between mdm2 and p53 None. 70

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.19 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 427.19 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 4.16
TPSA 70.76
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2009037343 70 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.00
WO2009037343 70 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 5.19
Ta Structure Name Drugbank ID
0.4342 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.4342 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.4265 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.4253 Olodaterol DB09080
0.4216 9-N-Phenylmethylamino-Tacrine DB03672
0.4216 Quinisocaine DB13683
0.4154 Ipidacrine DB13668
0.4078 Lifirafenib DB14773
0.4052 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE DB07113
0.4009 Mapracorat DB12041
0.3933 Etrasimod DB14766
0.3904 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE DB07174
0.3891 (R)-tacrine(10)-hupyridone DB04614
0.3891 (S)-tacrine(10)-hupyridone DB04615
0.3810 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL DB07061