iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 996

Identifiers

  • Canonical SMILES: 
    OCCCCNCc1cc(Nc2ccc(NCCc3c[nH]c4ccccc34)cc2)ccn1
  • InChi: 
    InChI=1S/C26H31N5O/c32-16-4-3-13-27-19-24-17-23(12-15-29-24)31-22-9-7-21(8-10-22)28-14-11-20-18-30-26-6-2-1-5-25(20)26/h1-2,5-10,12,15,17-18,27-28,30,32H,3-4,11,13-14,16,19H2,(H,29,31)
  • InChiKey: 
    YWLPUGZLVNRBSU-UHFFFAOYSA-N

External links


68402895

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. 165

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 429.25 g/mol
HBA 6
HBD 5
HBA + HBD 11
AlogP 3.31
TPSA 85.00
RB 12
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 165 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
WO2006032631 165 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 5.30
Ta Structure Name Drugbank ID
0.6610 Serdemetan DB12027
0.5638 3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One DB03372
0.5439 Yohimbine DB01392
0.5256 Indoramin DB08950
0.5233 (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One DB02191
0.5088 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.5042 Diethyltryptamine DB01460
0.5026 Metoserpate DB11530
0.4915 Dimethyltryptamine DB01488
0.4892 Enzastaurin DB06486
0.4837 Panobinostat DB06603
0.4815 AMD-070 DB05501
0.4762 Bufotenine DB01445
0.4752 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.4684 N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide DB08235