iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1217

Identifiers

  • Canonical SMILES: 
    CO[C@@H](C)c1cc(Nc2ccc(NCCc3c[nH]c4ccccc34)cc2)ccn1
  • IUPAC name: 
    1-N-[2-(1H-indol-3-yl)ethyl]-4-N-[2-(1-methoxyethyl)pyridin-4-yl]benzene-1,4-diamine
  • InChi: 
    InChI=1S/C24H26N4O/c1-17(29-2)24-15-21(12-14-26-24)28-20-9-7-19(8-10-20)25-13-11-18-16-27-23-6-4-3-5-22(18)23/h3-10,12,14-17,25,27H,11,13H2,1-2H3,(H,26,28)/t17-/m0/s1
  • InChiKey: 
    RWSDBJAREAFEEZ-KRWDZBQOSA-N

External links


168317824

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. 150

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 386.21 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 4.31
TPSA 61.97
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 150 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.00
WO2006032631 150 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 5.50
Ta Structure Name Drugbank ID
0.7091 Serdemetan DB12027
0.5273 Dimethyltryptamine DB01488
0.5133 Diethyltryptamine DB01460
0.5034 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.5034 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.4958 Bufotenine DB01445
0.4861 9-N-Phenylmethylamino-Tacrine DB03672
0.4851 Rizatriptan DB00953
0.4839 5-methoxy-N,N-dimethyltryptamine DB14010
0.4818 Tryptamine DB08653
0.4803 Frovatriptan DB00998
0.4797 Oxypertine DB13403
0.4786 (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL DB08649
0.4762 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.4724 N-acetylserotonin DB04275