iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 556

Identifiers

  • Canonical SMILES: 
    O[C@@H]1CCc2c1nccc2N1CCc2cc(NCCc3c[nH]c4ccccc34)ccc12
  • IUPAC name: 
    4-[5-[2-(1H-indol-3-yl)ethylamino]-2,3-dihydroindol-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
  • InChi: 
    InChI=1S/C26H26N4O/c31-25-8-6-21-24(10-13-28-26(21)25)30-14-11-17-15-19(5-7-23(17)30)27-12-9-18-16-29-22-4-2-1-3-20(18)22/h1-5,7,10,13,15-16,25,27,29,31H,6,8-9,11-12,14H2/t25-/m1/s1
  • InChiKey: 
    AJCPIVBSLSWYGK-RUZDIDTESA-N

External links


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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. 5

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 410.21 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 4.05
TPSA 64.18
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 5 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.52
WO2007107545 5 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 6.53
Ta Structure Name Drugbank ID
0.6333 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.6333 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.6067 9-N-Phenylmethylamino-Tacrine DB03672
0.5750 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.5693 Serdemetan DB12027
0.5556 Frovatriptan DB00998
0.5442 Ipidacrine DB13668
0.5245 Tacrine DB00382
0.5053 (R)-tacrine(10)-hupyridone DB04614
0.5053 (S)-tacrine(10)-hupyridone DB04615
0.4865 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid DB07283
0.4721 LTX-109 DB12711
0.4712 5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid DB07945
0.4706 Etodolac DB00749
0.4691 Nadifloxacin DB12447