iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 812

Identifiers

  • Canonical SMILES: 
    COC(=O)c1cc(ccn1)N1CCc2cc(NCCc3c[nH]c4ccccc34)ccc12
  • IUPAC name: 
    methyl 4-[5-[2-(1H-indol-3-yl)ethylamino]-2,3-dihydroindol-1-yl]pyridine-2-carboxylate
  • InChi: 
    InChI=1S/C25H24N4O2/c1-31-25(30)23-15-20(9-12-27-23)29-13-10-17-14-19(6-7-24(17)29)26-11-8-18-16-28-22-5-3-2-4-21(18)22/h2-7,9,12,14-16,26,28H,8,10-11,13H2,1H3
  • InChiKey: 
    QSXCRGWSEKGQRW-UHFFFAOYSA-N

External links


59396830

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. 3

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 412.19 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 4.23
TPSA 70.25
RB 7
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 3 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.52
WO2007107545 3 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 5.38
Ta Structure Name Drugbank ID
0.6094 Serdemetan DB12027
0.5034 Netarsudil DB13931
0.4759 Indibulin DB06169
0.4658 Floctafenine DB08976
0.4615 Zolmitriptan DB00315
0.4588 Antrafenine DB01419
0.4564 Rizatriptan DB00953
0.4551 Frovatriptan DB00998
0.4531 Dimethyltryptamine DB01488
0.4522 Linopirdine DB13806
0.4478 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.4478 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.4472 Neratinib DB11828
0.4437 N-acetylserotonin DB04275
0.4428 Diethyltryptamine DB01460