iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 252

Identifiers

  • Canonical SMILES: 
    OCc1cc(Nc2cc(F)c3N(CCc4c[nH]c5ccccc45)CCOc3c2)ccn1
  • IUPAC name: 
    [4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]pyridin-2-yl]methanol
  • InChi: 
    InChI=1S/C24H23FN4O2/c25-21-12-18(28-17-5-7-26-19(11-17)15-30)13-23-24(21)29(9-10-31-23)8-6-16-14-27-22-4-2-1-3-20(16)22/h1-5,7,11-14,27,30H,6,8-10,15H2,(H,26,28)
  • InChiKey: 
    YYUHVSFHPFDNGR-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. 69

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 418.18 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 3.54
TPSA 73.41
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 69 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.00
Ta Structure Name Drugbank ID
0.5235 Serdemetan DB12027
0.4602 Bucindolol DB12752
0.4576 Oxypertine DB13403
0.4571 Idalopirdine DB11957
0.4516 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.4479 Olodaterol DB09080
0.4467 (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE DB07204
0.4432 Bisoxatin DB09219
0.4410 Melatonin DB01065
0.4388 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE DB07113
0.4387 5-methoxy-N,N-dimethyltryptamine DB14010
0.4309 Bisoxatin acetate DB14654
0.4306 Neratinib DB11828
0.4279 HKI-357 DB13002
0.4268 (R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol DB07258