iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 418

Identifiers

  • Canonical SMILES: 
    O[C@H]1CCc2c1nccc2Nc1ccc2N(CCc3c[nH]c4ccccc34)CCCc2c1
  • IUPAC name: 
    4-[[1-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-2H-quinolin-6-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
  • InChi: 
    InChI=1S/C27H28N4O/c32-26-10-8-22-24(11-13-28-27(22)26)30-20-7-9-25-18(16-20)4-3-14-31(25)15-12-19-17-29-23-6-2-1-5-21(19)23/h1-2,5-7,9,11,13,16-17,26,29,32H,3-4,8,10,12,14-15H2,(H,28,30)/t26-/m0/s1
  • InChiKey: 
    JYWFSFZLMQIQOP-SANMLTNESA-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. 11

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 424.23 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 4.91
TPSA 64.18
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 11 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.00
WO2009037343 11 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 5.63
Ta Structure Name Drugbank ID
0.6218 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.6218 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.5663 Frovatriptan DB00998
0.5660 9-N-Phenylmethylamino-Tacrine DB03672
0.5385 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.5379 Serdemetan DB12027
0.5316 (R)-tacrine(10)-hupyridone DB04614
0.5316 (S)-tacrine(10)-hupyridone DB04615
0.5204 LTX-109 DB12711
0.5161 Ipidacrine DB13668
0.5026 Nadifloxacin DB12447
0.4974 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid DB07283
0.4967 Tacrine DB00382
0.4866 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL DB07061
0.4820 5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid DB07945