iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 966

Identifiers

  • Canonical SMILES: 
    O[C@@H]1CCc2c1nccc2Nc1ccc2N(CCc3c[nH]c4ccccc34)CC3(CCSCC3)Oc2c1
  • IUPAC name: 
    4-[[4-[2-(1H-indol-3-yl)ethyl]spiro[3H-1,4-benzoxazine-2,4'-thiane]-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
  • InChi: 
    InChI=1S/C30H32N4O2S/c35-27-8-6-23-25(9-13-31-29(23)27)33-21-5-7-26-28(17-21)36-30(11-15-37-16-12-30)19-34(26)14-10-20-18-32-24-4-2-1-3-22(20)24/h1-5,7,9,13,17-18,27,32,35H,6,8,10-12,14-16,19H2,(H,31,33)/t27-/m1/s1
  • InChiKey: 
    KECPCEYVZZVOGR-HHHXNRCGSA-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. 26

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 512.22 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 4.87
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 26 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.52
WO2009037343 26 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 5.22
Ta Structure Name Drugbank ID
0.4476 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.4476 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.4476 Bucindolol DB12752
0.4380 CZEN 002 DB05479
0.4380 Modimelanotide DB15314
0.4380 Tetracosactide DB01284
0.4372 (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE DB07204
0.4346 Pergolide DB01186
0.4265 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE DB07113
0.4242 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL DB07061
0.4237 Ceruletide DB00403
0.4201 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.4201 Frovatriptan DB00998
0.4167 18-methoxycoronaridine DB15096
0.4164 Pyrotinib DB14993