iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 740

Identifiers

  • Canonical SMILES: 
    C(CCc1ccccc1)CNCc1cc(Nc2ccc(NCCc3c[nH]c4ccccc34)cc2)ccn1
  • IUPAC name: 
    1-N-[2-(1H-indol-3-yl)ethyl]-4-N-[2-[(4-phenylbutylamino)methyl]pyridin-4-yl]benzene-1,4-diamine
  • InChi: 
    InChI=1S/C32H35N5/c1-2-8-25(9-3-1)10-6-7-19-33-24-30-22-29(18-21-35-30)37-28-15-13-27(14-16-28)34-20-17-26-23-36-32-12-5-4-11-31(26)32/h1-5,8-9,11-16,18,21-23,33-34,36H,6-7,10,17,19-20,24H2,(H,35,37)
  • InChiKey: 
    NWDOHPQSIWTMCX-UHFFFAOYSA-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. 170

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 489.29 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 6.32
TPSA 64.77
RB 13
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 170 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.52
WO2006032631 170 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 5.50
Ta Structure Name Drugbank ID
0.6500 Serdemetan DB12027
0.5808 (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One DB02191
0.5667 3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One DB03372
0.5647 Yohimbine DB01392
0.5515 Indoramin DB08950
0.5385 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.5316 AMD-070 DB05501
0.5257 Pirlindole DB09244
0.5200 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.5200 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.5114 (R)-tacrine(10)-hupyridone DB04614
0.5114 (S)-tacrine(10)-hupyridone DB04615
0.5105 Vinburnine DB13793
0.5081 Enzastaurin DB06486
0.5078 Indalpine DB08953