iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 347

Identifiers

  • Canonical SMILES: 
    COc1ccc2c(CCNc3ccc(Nc4ccnc(CO)c4)cc3OC)c[nH]c2c1
  • IUPAC name: 
    [4-[3-methoxy-4-[2-(6-methoxy-1H-indol-3-yl)ethylamino]anilino]pyridin-2-yl]methanol
  • InChi: 
    InChI=1S/C24H26N4O3/c1-30-20-4-5-21-16(14-27-23(21)13-20)7-9-26-22-6-3-17(12-24(22)31-2)28-18-8-10-25-19(11-18)15-29/h3-6,8,10-14,26-27,29H,7,9,15H2,1-2H3,(H,25,28)
  • InChiKey: 
    CAPZRPKPZMPEKQ-UHFFFAOYSA-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. 181

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.60 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 418.20 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 2.78
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 181 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.52
WO2006032631 181 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 6.60
Ta Structure Name Drugbank ID
0.6290 Serdemetan DB12027
0.5743 Oxypertine DB13403
0.5385 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5349 5-methoxy-N,N-dimethyltryptamine DB14010
0.5308 Dipropyl-4-hydroxytryptamine DB13990
0.5221 Melatonin DB01065
0.5118 Bufotenine DB01445
0.5000 N-acetylserotonin DB04275
0.4800 Diethyltryptamine DB01460
0.4773 (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE DB07204
0.4724 Serotonin DB08839
0.4724 Harmaline DB13875
0.4715 Neratinib DB11828
0.4706 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide DB08190
0.4702 Psilocybin DB11664