iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 117

Identifiers

  • Canonical SMILES: 
    O[C@H]1CCc2c1nccc2Nc1ccc2N(CCc3c[nH]c4ccccc34)CCOc2c1
  • IUPAC name: 
    4-[[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/C26H26N4O2/c31-24-8-6-20-22(9-11-27-26(20)24)29-18-5-7-23-25(15-18)32-14-13-30(23)12-10-17-16-28-21-4-2-1-3-19(17)21/h1-5,7,9,11,15-16,24,28,31H,6,8,10,12-14H2,(H,27,29)/t24-/m0/s1
  • InChiKey: 
    OICNNGQJJXUBER-DEOSSOPVSA-N

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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. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 426.21 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 4.10
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 1 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.00
WO2009037343 1 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 6.37
Ta Structure Name Drugbank ID
0.4946 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.4946 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.4842 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.4809 9-N-Phenylmethylamino-Tacrine DB03672
0.4728 Quinisocaine DB13683
0.4688 Frovatriptan DB00998
0.4671 Serdemetan DB12027
0.4638 (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE DB07204
0.4628 Bucindolol DB12752
0.4605 Etrasimod DB14766
0.4594 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE DB07113
0.4510 Olodaterol DB09080
0.4493 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL DB07061
0.4438 Ipidacrine DB13668
0.4410 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE DB07174