iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 667

Identifiers

  • Canonical SMILES: 
    OCCNCc1cc(Nc2ccc(NCCc3c[nH]c4ccccc34)cc2)ccn1
  • IUPAC name: 
    2-[[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridin-2-yl]methylamino]ethanol
  • InChi: 
    InChI=1S/C24H27N5O/c30-14-13-25-17-22-15-21(10-12-27-22)29-20-7-5-19(6-8-20)26-11-9-18-16-28-24-4-2-1-3-23(18)24/h1-8,10,12,15-16,25-26,28,30H,9,11,13-14,17H2,(H,27,29)
  • InChiKey: 
    OUUJGTBPKLTNIW-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. 99

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.60 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 401.22 g/mol
HBA 6
HBD 5
HBA + HBD 11
AlogP 2.73
TPSA 85.00
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 99 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.00
WO2006032631 99 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 5.60
Ta Structure Name Drugbank ID
0.6964 Serdemetan DB12027
0.5548 3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One DB03372
0.5179 Dimethyltryptamine DB01488
0.5175 Diethyltryptamine DB01460
0.5000 Bufotenine DB01445
0.4913 Yohimbine DB01392
0.4884 (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One DB02191
0.4848 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.4832 Panobinostat DB06603
0.4830 (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL DB08649
0.4824 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.4818 Indoramin DB08950
0.4794 9-N-Phenylmethylamino-Tacrine DB03672
0.4766 N-acetylserotonin DB04275
0.4762 5-methoxy-N,N-dimethyltryptamine DB14010