iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 433

Identifiers

  • Canonical SMILES: 
    CC(C)(C)OC(=O)N(CCc1cn(C(=O)OC(C)(C)C)c2ccccc12)c1ccc(Nc2ccncc2)cc1
  • IUPAC name: 
    tert-butyl 3-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-4-ylamino)anilino]ethyl]indole-1-carboxylate
  • InChi: 
    InChI=1S/C31H36N4O4/c1-30(2,3)38-28(36)34(25-13-11-23(12-14-25)33-24-15-18-32-19-16-24)20-17-22-21-35(29(37)39-31(4,5)6)27-10-8-7-9-26(22)27/h7-16,18-19,21H,17,20H2,1-6H3,(H,32,33)
  • InChiKey: 
    RZGKBJNYXCKASB-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. 226

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 528.27 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 6.08
TPSA 85.69
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 226 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
WO2006032631 226 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 5.50
Ta Structure Name Drugbank ID
0.5865 Serdemetan DB12027
0.5432 Indibulin DB06169
0.5329 Zolmitriptan DB00315
0.4917 Metergoline DB13520
0.4556 (2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid DB06982
0.4483 N-acetylserotonin DB04275
0.4437 Indoximod DB12827
0.4408 LY-2452473 DB12573
0.4400 Melatonin DB01065
0.4371 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.4365 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID DB08493
0.4361 Dimethyltryptamine DB01488
0.4359 Indoramin DB08950
0.4310 Tivantinib DB12200
0.4295 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953