iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 96

Identifiers

  • Canonical SMILES: 
    Cc1cccc2c(CCN3CCOc4cc(Nc5ccnc6[C@@H](O)CCc56)ccc34)c[nH]c12
  • IUPAC name: 
    4-[[4-[2-(7-methyl-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/C27H28N4O2/c1-17-3-2-4-20-18(16-29-26(17)20)10-12-31-13-14-33-25-15-19(5-7-23(25)31)30-22-9-11-28-27-21(22)6-8-24(27)32/h2-5,7,9,11,15-16,24,29,32H,6,8,10,12-14H2,1H3,(H,28,30)/t24-/m0/s1
  • InChiKey: 
    LHUUKEVVWTXXRE-DEOSSOPVSA-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. 14

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.54 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 440.22 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 4.61
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 14 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
WO2009037343 14 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 5.54
Ta Structure Name Drugbank ID
0.4919 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.4919 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.4817 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.4783 9-N-Phenylmethylamino-Tacrine DB03672
0.4703 Quinisocaine DB13683
0.4663 Frovatriptan DB00998
0.4643 Serdemetan DB12027
0.4615 (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE DB07204
0.4603 Bucindolol DB12752
0.4583 Etrasimod DB14766
0.4575 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE DB07113
0.4494 Ipidacrine DB13668
0.4488 Olodaterol DB09080
0.4471 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL DB07061
0.4391 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE DB07174