iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 937

Identifiers

  • Canonical SMILES: 
    CN(C)CCNCc1cc(Nc2ccc(NCCc3c[nH]c4ccccc34)cc2)ccn1
  • IUPAC name: 
    4-N-[2-[[2-(dimethylamino)ethylamino]methyl]pyridin-4-yl]-1-N-[2-(1H-indol-3-yl)ethyl]benzene-1,4-diamine
  • InChi: 
    InChI=1S/C26H32N6/c1-32(2)16-15-27-19-24-17-23(12-14-29-24)31-22-9-7-21(8-10-22)28-13-11-20-18-30-26-6-4-3-5-25(20)26/h3-10,12,14,17-18,27-28,30H,11,13,15-16,19H2,1-2H3,(H,29,31)
  • InChiKey: 
    NYKWGOOLVPPXBJ-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. 59

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.40 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 428.27 g/mol
HBA 6
HBD 4
HBA + HBD 10
AlogP 3.44
TPSA 68.01
RB 11
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 59 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.00
WO2006032631 59 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 6.40
Ta Structure Name Drugbank ID
0.7027 Serdemetan DB12027
0.5480 3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One DB03372
0.5225 Dimethyltryptamine DB01488
0.5221 Diethyltryptamine DB01460
0.5172 Oxypertine DB13403
0.4963 Indoramin DB08950
0.4917 Bufotenine DB01445
0.4912 (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One DB02191
0.4865 Panobinostat DB06603
0.4775 Tryptamine DB08653
0.4765 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.4726 9-N-Phenylmethylamino-Tacrine DB03672
0.4688 N-acetylserotonin DB04275
0.4686 Yohimbine DB01392
0.4682 5-methoxy-N,N-dimethyltryptamine DB14010