iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1283

Identifiers

  • Canonical SMILES: 
    CN[C@H](C)c1cc(Nc2ccc(NCCc3c[nH]c4ccccc34)cc2)ccn1
  • IUPAC name: 
    1-N-[2-(1H-indol-3-yl)ethyl]-4-N-[2-[1-(methylamino)ethyl]pyridin-4-yl]benzene-1,4-diamine
  • InChi: 
    InChI=1S/C24H27N5/c1-17(25-2)24-15-21(12-14-27-24)29-20-9-7-19(8-10-20)26-13-11-18-16-28-23-6-4-3-5-22(18)23/h3-10,12,14-17,25-26,28H,11,13H2,1-2H3,(H,27,29)/t17-/m1/s1
  • InChiKey: 
    ZKSQOOWYDWQKRZ-QGZVFWFLSA-N

External links


168317999

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. 142

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 385.23 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 3.99
TPSA 64.77
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
WO2006032631 142 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
WO2006032631 142 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 5.50
Ta Structure Name Drugbank ID
0.7429 Serdemetan DB12027
0.5524 Dimethyltryptamine DB01488
0.5482 9-N-Phenylmethylamino-Tacrine DB03672
0.5370 Diethyltryptamine DB01460
0.5278 3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One DB03372
0.5214 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.5214 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.5172 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.5068 Frovatriptan DB00998
0.5048 Tryptamine DB08653
0.5044 Bufotenine DB01445
0.4910 (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One DB02191
0.4865 Indopan DB01446
0.4797 N-acetylserotonin DB04275
0.4793 5-methoxy-N,N-dimethyltryptamine DB14010