iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 671

Identifiers

  • Canonical SMILES: 
    OCc1cc(ccn1)N1CCc2cc(NCCc3c[nH]c4ccccc34)ccc12
  • IUPAC name: 
    [4-[5-[2-(1H-indol-3-yl)ethylamino]-2,3-dihydroindol-1-yl]pyridin-2-yl]methanol
  • InChi: 
    InChI=1S/C24H24N4O/c29-16-20-14-21(8-11-26-20)28-12-9-17-13-19(5-6-24(17)28)25-10-7-18-15-27-23-4-2-1-3-22(18)23/h1-6,8,11,13-15,25,27,29H,7,9-10,12,16H2
  • InChiKey: 
    JKOCVEDKVVOPLO-UHFFFAOYSA-N

External links


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External search

Bibliography (1)

Publication Name
Jean Fernand Armand Lacrampe, Christophe Meyer, Bruno Schoentjes, Alain Philippe Poncelet, Camille Georges Wermuth, Bruno Giethlen, Jean-Marie Contreras, Muriel Joubert, Hijfte Luc Van, Janssen Pharmaceutica N.V.. . Cyclic-alkylaminederivatives as inhibitors of the interaction between mdm2 and p53 None. 4

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.80 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 384.20 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 3.36
TPSA 64.18
RB 6
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
WO2007107545 4 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.00
WO2007107545 4 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 6.80
Ta Structure Name Drugbank ID
0.7222 Serdemetan DB12027
0.5370 Dimethyltryptamine DB01488
0.5225 Diethyltryptamine DB01460
0.5154 Rizatriptan DB00953
0.5105 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.5105 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.5043 Bufotenine DB01445
0.4930 9-N-Phenylmethylamino-Tacrine DB03672
0.4907 Tryptamine DB08653
0.4800 N-acetylserotonin DB04275
0.4797 5-methoxy-N,N-dimethyltryptamine DB14010
0.4762 Oxypertine DB13403
0.4758 Dipropyl-4-hydroxytryptamine DB13990
0.4741 (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL DB08649
0.4737 Indopan DB01446