iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 284

Identifiers

  • Canonical SMILES: 
    CCOc1cc(Nc2ccnc(c2)[C@H](C)O)ccc1NCCc1c[nH]c2cc(OC)ccc12
  • IUPAC name: 
    1-[4-[3-ethoxy-4-[2-(6-methoxy-1H-indol-3-yl)ethylamino]anilino]pyridin-2-yl]ethanol
  • InChi: 
    InChI=1S/C26H30N4O3/c1-4-33-26-14-19(30-20-10-12-28-24(13-20)17(2)31)5-8-23(26)27-11-9-18-16-29-25-15-21(32-3)6-7-22(18)25/h5-8,10,12-17,27,29,31H,4,9,11H2,1-3H3,(H,28,30)/t17-/m0/s1
  • InChiKey: 
    QINUJAURWORMBP-KRWDZBQOSA-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. 205

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.10 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 446.23 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 3.70
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 205 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
WO2006032631 205 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 6.10
Ta Structure Name Drugbank ID
0.5821 Serdemetan DB12027
0.5380 Oxypertine DB13403
0.5000 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.4964 5-methoxy-N,N-dimethyltryptamine DB14010
0.4929 Dipropyl-4-hydroxytryptamine DB13990
0.4863 Melatonin DB01065
0.4793 Harmaline DB13875
0.4774 Neratinib DB11828
0.4754 (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE DB07204
0.4744 Bufotenine DB01445
0.4653 N-acetylserotonin DB04275
0.4591 Psilocybin DB11664
0.4578 Bucindolol DB12752
0.4500 Pyrotinib DB14993
0.4491 TACRINE(8)-4-AMINOQUINOLINE DB04616