iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 60

Identifiers

  • Canonical SMILES: 
    O[C@H]1Cc2nccc(Nc3ccc(NCCc4c[nH]c5ccccc45)cc3)c2C1
  • InChi: 
    InChI=1S/C24H24N4O/c29-19-13-21-23(10-12-26-24(21)14-19)28-18-7-5-17(6-8-18)25-11-9-16-15-27-22-4-2-1-3-20(16)22/h1-8,10,12,15,19,25,27,29H,9,11,13-14H2,(H,26,28)/t19-/m1/s1
  • InChiKey: 
    CHYGRNJVMTUORE-LJQANCHMSA-N

External links


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External search

Bibliography (1)

Publication Name
Jean Fernand Armand Lacrampe, Christophe Meyer, Yannick Aimé Eddy LIGNY, Imre Christian Francis Csoka, Hijfte Luc Van, Janine Arts, Bruno Schoentjes, Camille Georges Wermuth, Bruno Giethlen, Jean-Marie Contreras, Muriel Joubert, Janssen Pharmaceutica N.V.. . Inhibitors of the interaction between mdm2 and p53 None. 195

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.10 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 384.20 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 3.43
TPSA 72.97
RB 6
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
WO2006032631 195 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.00
WO2006032631 195 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 7.10
Ta Structure Name Drugbank ID
0.6319 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.6319 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.6154 9-N-Phenylmethylamino-Tacrine DB03672
0.6142 Serdemetan DB12027
0.5817 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.5714 Frovatriptan DB00998
0.5639 Tacrine DB00382
0.5500 Ipidacrine DB13668
0.5083 (R)-tacrine(10)-hupyridone DB04614
0.5083 (S)-tacrine(10)-hupyridone DB04615
0.4907 Iprindole DB13496
0.4865 (2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL)ACETIC ACID DB07958
0.4857 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL DB07061
0.4806 Etryptamine DB01546
0.4794 Rizatriptan DB00953