iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 414

Identifiers

  • Canonical SMILES: 
    CCOc1cc(Nc2ccnc(CO)c2)ccc1NCCc1c[nH]c2cc(OC)ccc12
  • IUPAC name: 
    [4-[3-ethoxy-4-[2-(6-methoxy-1H-indol-3-yl)ethylamino]anilino]pyridin-2-yl]methanol
  • InChi: 
    InChI=1S/C25H28N4O3/c1-3-32-25-13-18(29-19-9-11-26-20(12-19)16-30)4-7-23(25)27-10-8-17-15-28-24-14-21(31-2)5-6-22(17)24/h4-7,9,11-15,27-28,30H,3,8,10,16H2,1-2H3,(H,26,29)
  • InChiKey: 
    PPCMBJLWZQUCAN-UHFFFAOYSA-N

External links


11704708
9879431

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. 69

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 432.22 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 3.14
TPSA 91.43
RB 10
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 69 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.00
WO2006032631 69 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 7.00
Ta Structure Name Drugbank ID
0.6046 Serdemetan DB12027
0.5556 Oxypertine DB13403
0.5185 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5149 5-methoxy-N,N-dimethyltryptamine DB14010
0.5111 Dipropyl-4-hydroxytryptamine DB13990
0.5036 Melatonin DB01065
0.4924 Bufotenine DB01445
0.4897 Neratinib DB11828
0.4888 (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE DB07204
0.4820 N-acetylserotonin DB04275
0.4720 Bucindolol DB12752
0.4615 Diethyltryptamine DB01460
0.4611 Bosutinib DB06616
0.4605 Pyrotinib DB14993
0.4583 Harmaline DB13875