iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 25

Identifiers

  • Canonical SMILES: 
    COc1c(Nc2ccnc3[C@@H](O)CCc23)ccc(NCCc2c[nH]c3c(cccc23)C(C)=C)c1F
  • IUPAC name: 
    4-[3-fluoro-2-methoxy-4-[2-(7-prop-1-en-2-yl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
  • InChi: 
    InChI=1S/C28H29FN4O2/c1-16(2)18-5-4-6-19-17(15-32-26(18)19)11-13-30-22-8-9-23(28(35-3)25(22)29)33-21-12-14-31-27-20(21)7-10-24(27)34/h4-6,8-9,12,14-15,24,30,32,34H,1,7,10-11,13H2,2-3H3,(H,31,33)/t24-/m0/s1
  • InChiKey: 
    SDGNLJQANKDFMF-DEOSSOPVSA-N

External links


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External search

Bibliography (1)

Publication Name
Virginie Sophie Poncelet, Sophie Coupa, Pierre-Henri Storck, Bruno Schoentjes, Janssen Pharmaceutica Nv. . Inhibitors of the interaction between mdm2 and p53 None. 64

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.07 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 472.23 g/mol
HBA 6
HBD 4
HBA + HBD 10
AlogP 4.81
TPSA 82.20
RB 8
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
WO2009037308 64 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.52
WO2009037308 64 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 7.07
Ta Structure Name Drugbank ID
0.4840 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.4840 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.4742 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.4706 9-N-Phenylmethylamino-Tacrine DB03672
0.4592 Frovatriptan DB00998
0.4561 Serdemetan DB12027
0.4420 Ipidacrine DB13668
0.4369 Nadifloxacin DB12447
0.4324 Etrasimod DB14766
0.4261 Cebranopadol DB12830
0.4237 Tacrine DB00382
0.4213 Oxypertine DB13403
0.4210 LTX-109 DB12711
0.4174 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid DB07283
0.4154 Emicerfont DB12910