iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1208

Identifiers

  • Canonical SMILES: 
    OCc1cc(Nc2ccc3N(CCc4c[nH]c5ccccc45)C[C@H](Oc3c2)c2ccoc2)ccn1
  • IUPAC name: 
    [4-[[2-(furan-3-yl)-4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]pyridin-2-yl]methanol
  • InChi: 
    InChI=1S/C28H26N4O3/c33-17-23-13-22(7-10-29-23)31-21-5-6-26-27(14-21)35-28(20-9-12-34-18-20)16-32(26)11-8-19-15-30-25-4-2-1-3-24(19)25/h1-7,9-10,12-15,18,28,30,33H,8,11,16-17H2,(H,29,31)/t28-/m0/s1
  • InChiKey: 
    DNVSEHYTCUBPCJ-NDEPHWFRSA-N

External links


168317866

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. 35

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 466.20 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 4.32
TPSA 86.55
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2009037343 35 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
WO2009037343 35 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 5.39
Ta Structure Name Drugbank ID
0.4588 Serdemetan DB12027
0.4474 Bisoxatin DB09219
0.4359 Bisoxatin acetate DB14654
0.4306 Olodaterol DB09080
0.4256 Bucindolol DB12752
0.4252 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE DB07113
0.4163 Neratinib DB11828
0.4091 Oxypertine DB13403
0.4037 (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE DB07204
0.3977 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.3976 Pyrotinib DB14993
0.3957 HKI-357 DB13002
0.3933 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE DB07174
0.3901 Melatonin DB01065
0.3869 Idalopirdine DB11957