iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 785

Identifiers

  • Canonical SMILES: 
    Cc1cc(Nc2ccnc3[C@H](O)CCc23)ccc1NCCc1c[nH]c2c(C)cccc12
  • IUPAC name: 
    (7S)-4-[3-methyl-4-[2-(7-methyl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
  • InChi: 
    InChI=1S/C26H28N4O/c1-16-4-3-5-20-18(15-29-25(16)20)10-12-27-22-8-6-19(14-17(22)2)30-23-11-13-28-26-21(23)7-9-24(26)31/h3-6,8,11,13-15,24,27,29,31H,7,9-10,12H2,1-2H3,(H,28,30)/t24-/m1/s1
  • InChiKey: 
    HMVYHLBCUQWADH-XMMPIXPASA-N

External links


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External search

Bibliography (1)

Publication Name
Alain Philippe Poncelet, Bruno Schoentjes, Pierre-Henri Storck, Virginie Sophie Poncelet, Carina Leys, Janssen Pharmaceutica Nv. . Substituted phenylenediamines as inhibitors of the interaction between mdm2 and p53 None. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 412.23 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 4.82
TPSA 72.97
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 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2009019274 1 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 8.52
Ta Structure Name Drugbank ID
0.6242 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.6242 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.5973 9-N-Phenylmethylamino-Tacrine DB03672
0.5821 Serdemetan DB12027
0.5660 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.5660 Frovatriptan DB00998
0.5556 Ipidacrine DB13668
0.5357 Tacrine DB00382
0.5028 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid DB07283
0.4973 (R)-tacrine(10)-hupyridone DB04614
0.4973 (S)-tacrine(10)-hupyridone DB04615
0.4870 LTX-109 DB12711
0.4866 5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid DB07945
0.4863 Etodolac DB00749
0.4779 2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol DB04236