iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 191

Identifiers

  • Canonical SMILES: 
    O[C@H]1CCc2c1nccc2Nc1cc(F)c2N(CCc3c[nH]c4ccccc34)CCOc2c1
  • IUPAC name: 
    4-[[5-fluoro-4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
  • InChi: 
    InChI=1S/C26H25FN4O2/c27-20-13-17(30-22-7-9-28-25-19(22)5-6-23(25)32)14-24-26(20)31(11-12-33-24)10-8-16-15-29-21-4-2-1-3-18(16)21/h1-4,7,9,13-15,23,29,32H,5-6,8,10-12H2,(H,28,30)/t23-/m0/s1
  • InChiKey: 
    PWTOQBIEJHSEPN-QHCPKHFHSA-N

External links


168318320

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. 13

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 444.20 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 4.24
TPSA 73.41
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 13 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.00
WO2009037343 13 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 5.35
Ta Structure Name Drugbank ID
0.4619 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.4619 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.4532 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.4531 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE DB07113
0.4490 9-N-Phenylmethylamino-Tacrine DB03672
0.4429 (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE DB07204
0.4416 Quinisocaine DB13683
0.4390 Frovatriptan DB00998
0.4342 Etrasimod DB14766
0.4333 Serdemetan DB12027
0.4328 Bucindolol DB12752
0.4280 Cebranopadol DB12830
0.4247 Mapracorat DB12041
0.4240 Olodaterol DB09080
0.4227 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL DB07061