iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1561

Identifiers

  • Canonical SMILES: 
    COc1cccc2c(CCNc3ccc(Nc4ccnc5[C@@H](O)CCc45)c(OC)c3F)c[nH]c12
  • IUPAC name: 
    4-[3-fluoro-2-methoxy-4-[2-(7-methoxy-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
  • InChi: 
    InChI=1S/C26H27FN4O3/c1-33-22-5-3-4-16-15(14-30-25(16)22)10-12-28-19-7-8-20(26(34-2)23(19)27)31-18-11-13-29-24-17(18)6-9-21(24)32/h3-5,7-8,11,13-14,21,28,30,32H,6,9-10,12H2,1-2H3,(H,29,31)/t21-/m0/s1
  • InChiKey: 
    HOVKIGHRDLSJBL-NRFANRHFSA-N

External links


168317945

External search

Bibliography (1)

Publication Name
Virginie Sophie Poncelet, Sophie Coupa, Pierre-Henri Storck, Bruno Schoentjes, Janssen Pharmaceutica Nv. . Inhibitors of the interaction between mdm2 and p53 None. 49

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 462.21 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 3.62
TPSA 91.43
RB 8
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
WO2009037308 49 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.00
WO2009037308 49 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 6.30
Ta Structure Name Drugbank ID
0.4817 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.4817 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.4721 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.4684 9-N-Phenylmethylamino-Tacrine DB03672
0.4504 Etrasimod DB14766
0.4500 Frovatriptan DB00998
0.4457 Serdemetan DB12027
0.4416 Oxypertine DB13403
0.4398 (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE DB07204
0.4310 Cebranopadol DB12830
0.4247 Ipidacrine DB13668
0.4229 Nadifloxacin DB12447
0.4167 Flutriciclamide F-18 DB15380
0.4146 Emicerfont DB12910
0.4144 Tacrine DB00382