iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 29

Identifiers

  • Canonical SMILES: 
    CCOc1cc(Nc2ccnc3[C@H](O)CCCc23)ccc1NCCc1c[nH]c2cc(OC)ccc12
  • IUPAC name: 
    4-[3-ethoxy-4-[2-(6-methoxy-1H-indol-3-yl)ethylamino]anilino]-5,6,7,8-tetrahydroquinolin-8-ol
  • InChi: 
    InChI=1S/C28H32N4O3/c1-3-35-27-15-19(32-23-12-14-30-28-22(23)5-4-6-26(28)33)7-10-24(27)29-13-11-18-17-31-25-16-20(34-2)8-9-21(18)25/h7-10,12,14-17,26,29,31,33H,3-6,11,13H2,1-2H3,(H,30,32)/t26-/m1/s1
  • InChiKey: 
    UQZCXLZZFZIPMT-AREMUKBSSA-N

External links


59555725

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. 197

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 472.25 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 4.28
TPSA 91.43
RB 9
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 197 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.00
WO2006032631 197 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 6.60
Ta Structure Name Drugbank ID
0.5511 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.5511 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.5385 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.5371 9-N-Phenylmethylamino-Tacrine DB03672
0.5217 Frovatriptan DB00998
0.5000 Etrasimod DB14766
0.4912 Ipidacrine DB13668
0.4909 Tacrine DB00382
0.4798 Flutriciclamide F-18 DB15380
0.4779 Metoserpate DB11530
0.4731 Oxypertine DB13403
0.4727 Serdemetan DB12027
0.4670 (R)-tacrine(10)-hupyridone DB04614
0.4670 (S)-tacrine(10)-hupyridone DB04615
0.4638 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid DB07283