iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 763

Identifiers

  • Canonical SMILES: 
    OCc1cc(Nc2ccc3N(CCc4c[nH]c5ccccc45)C(=O)C(F)(F)Oc3c2)ccn1
  • IUPAC name: 
    2,2-difluoro-7-[[2-(hydroxymethyl)pyridin-4-yl]amino]-4-[2-(1H-indol-3-yl)ethyl]-1,4-benzoxazin-3-one
  • InChi: 
    InChI=1S/C24H20F2N4O3/c25-24(26)23(32)30(10-8-15-13-28-20-4-2-1-3-19(15)20)21-6-5-16(12-22(21)33-24)29-17-7-9-27-18(11-17)14-31/h1-7,9,11-13,28,31H,8,10,14H2,(H,27,29)
  • InChiKey: 
    SAXSNPQVWORANT-UHFFFAOYSA-N

External links


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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. 64

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 450.15 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 3.42
TPSA 90.48
RB 6
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
WO2009037343 64 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.00
Ta Structure Name Drugbank ID
0.5056 Bisoxatin DB09219
0.4919 Bisoxatin acetate DB14654
0.4899 Olodaterol DB09080
0.4699 Serdemetan DB12027
0.4672 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE DB07113
0.4493 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE DB07174
0.4489 Neratinib DB11828
0.4479 Apararenone DB15024
0.4477 Melatonin DB01065
0.4385 Pyrotinib DB14993
0.4310 N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE DB07059
0.4304 Tamatinib DB07159
0.4294 N-acetylserotonin DB04275
0.4273 HKI-357 DB13002
0.4266 GSK-376501 DB12654