iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 288

Identifiers

  • Canonical SMILES: 
    O[C@H]1CCc2c1nccc2Nc1ccc2N(CCc3c[nH]c4ccccc34)C(=O)C(F)(F)Oc2c1
  • IUPAC name: 
    2,2-difluoro-7-[(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]-4-[2-(1H-indol-3-yl)ethyl]-1,4-benzoxazin-3-one
  • InChi: 
    InChI=1S/C26H22F2N4O3/c27-26(28)25(34)32(12-10-15-14-30-19-4-2-1-3-17(15)19)21-7-5-16(13-23(21)35-26)31-20-9-11-29-24-18(20)6-8-22(24)33/h1-5,7,9,11,13-14,22,30,33H,6,8,10,12H2,(H,29,31)/t22-/m0/s1
  • InChiKey: 
    ZEDNSWQGKRIKJS-QFIPXVFZSA-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. 10

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 476.17 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 4.12
TPSA 90.48
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
WO2009037343 10 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.52
Ta Structure Name Drugbank ID
0.4791 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE DB07113
0.4619 Olodaterol DB09080
0.4575 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE DB07174
0.4417 Lifirafenib DB14773
0.4387 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.4387 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.4378 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.4377 AKI-001 DB07266
0.4348 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
0.4345 N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE DB08031
0.4333 9-N-Phenylmethylamino-Tacrine DB03672
0.4313 Bisoxatin DB09219
0.4312 Frovatriptan DB00998
0.4307 Pyrotinib DB14993
0.4280 Neratinib DB11828