iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 994

Identifiers

  • Canonical SMILES: 
    C(Cc1cnc2CCCCn12)Nc1ccc(Nc2ccncc2)cc1
  • IUPAC name: 
    4-N-pyridin-4-yl-1-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)ethyl]benzene-1,4-diamine
  • InChi: 
    InChI=1S/C20H23N5/c1-2-14-25-19(15-23-20(25)3-1)10-13-22-16-4-6-17(7-5-16)24-18-8-11-21-12-9-18/h4-9,11-12,15,22H,1-3,10,13-14H2,(H,21,24)
  • InChiKey: 
    BUDMKOHZVRWDQQ-UHFFFAOYSA-N

External links


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External search

Bibliography (1)

Publication Name
Jean Fernand Armand Lacrampe, Christophe Meyer, Bruno Schoentjes, Delphine Yvonne Raymonde Lardeau, Alain Philippe Poncelet, Hijfte Luc Van, Janssen Pharmaceutica N.V.. . 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 5.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 333.20 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 2.27
TPSA 54.77
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
WO2007107543 3 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
WO2007107543 3 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 5.15
Ta Structure Name Drugbank ID
0.4520 Diphthamide DB03223
0.4396 ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE DB04712
0.4340 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.4340 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.4314 Bendamustine DB06769
0.4293 PF-232798 DB14813
0.4286 Dapiprazole DB00298
0.4276 L-Histidine Beta Naphthylamide DB01938
0.4254 Upadacitinib DB15091
0.4214 ORE-1001 DB12271
0.4151 Tinostamustine DB15147
0.4130 7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide DB07042
0.4051 Cilansetron DB04885
0.4043 Serdemetan DB12027
0.4000 Vapitadine DB05738