iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1429

Identifiers

  • Canonical SMILES: 
    OCc1cc(Nc2ccc(NCCc3c[nH]c4cc(F)ccc34)cc2)ccn1
  • IUPAC name: 
    [4-[4-[2-(6-fluoro-1H-indol-3-yl)ethylamino]anilino]pyridin-2-yl]methanol
  • InChi: 
    InChI=1S/C22H21FN4O/c23-16-1-6-21-15(13-26-22(21)11-16)7-9-24-17-2-4-18(5-3-17)27-19-8-10-25-20(12-19)14-28/h1-6,8,10-13,24,26,28H,7,9,14H2,(H,25,27)
  • InChiKey: 
    VJSDPZZLEHWORY-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. 193

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 376.17 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 3.24
TPSA 72.97
RB 7
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 193 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
WO2006032631 193 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 6.00
Ta Structure Name Drugbank ID
0.7222 Serdemetan DB12027
0.5370 Dimethyltryptamine DB01488
0.5225 Diethyltryptamine DB01460
0.5043 Bufotenine DB01445
0.5000 4-Fluorotryptophane DB03386
0.4924 Rizatriptan DB00953
0.4907 Tryptamine DB08653
0.4861 Idalopirdine DB11957
0.4848 5-fluorotryptophan DB03314
0.4800 N-acetylserotonin DB04275
0.4797 5-methoxy-N,N-dimethyltryptamine DB14010
0.4788 Rucaparib DB12332
0.4762 Oxypertine DB13403
0.4758 Dipropyl-4-hydroxytryptamine DB13990
0.4741 (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL DB08649