iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 449

Identifiers

  • Canonical SMILES: 
    CC1(C)CN(c2ccc(NCCc3c[nH]c4ccccc34)cc12)c1ccncc1
  • IUPAC name: 
    N-[2-(1H-indol-3-yl)ethyl]-3,3-dimethyl-1-pyridin-4-yl-2H-indol-5-amine
  • InChi: 
    InChI=1S/C25H26N4/c1-25(2)17-29(20-10-12-26-13-11-20)24-8-7-19(15-22(24)25)27-14-9-18-16-28-23-6-4-3-5-21(18)23/h3-8,10-13,15-16,27-28H,9,14,17H2,1-2H3
  • InChiKey: 
    FYUGVQIGJQQARL-UHFFFAOYSA-N

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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. 6

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.53 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 382.22 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 4.79
TPSA 43.95
RB 5
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 6 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.52
WO2007107545 6 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 6.53
Ta Structure Name Drugbank ID
0.8667 Serdemetan DB12027
0.6444 Dimethyltryptamine DB01488
0.6237 Diethyltryptamine DB01460
0.5889 Tryptamine DB08653
0.5800 Bufotenine DB01445
0.5625 Indopan DB01446
0.5472 5-methoxy-N,N-dimethyltryptamine DB14010
0.5463 N-acetylserotonin DB04275
0.5431 Rizatriptan DB00953
0.5421 Dipropyl-4-hydroxytryptamine DB13990
0.5400 Etryptamine DB01546
0.5370 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5300 (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL DB08649
0.5300 Indoleacetamide DB08652
0.5300 Serotonin DB08839